NPs Basic Information

Name
2-Hydroxy-4-methylpyrimidine
Molecular Formula C5H6N2O
IUPAC Name*
6-methyl-1H-pyrimidin-2-one
SMILES
CC1=CC=NC(=O)N1
InChI
InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
InChIKey
AHHHDTLXONDKQF-UHFFFAOYSA-N
Synonyms
4-methylpyrimidin-2-ol; 2-Hydroxy-4-methylpyrimidine; 15231-48-8; 4-methyl-1,2-dihydropyrimidin-2-one; 4-METHYLPYRIMIDIN-2(1H)-ONE; 6-methyl-1H-pyrimidin-2-one; 4-methyl-2-pyrimidinol; 4-Methyl-2(1H)-pyrimidinone; 6-Methylpyrimidin-2(1H)-one; 15231-67-1; 2(1H)-Pyrimidinone, 4-methyl-; 4-methylpyrimid-2-one; 6-Methyl-2-pyrimidone; 6-methyl-2-pyrimidinone; 2PYRIMIDONE4METHYL; 4-Methyl-pyrimidin-2-ol; hydroxy-6-methylpyrimidine; 2-Pyrimidinol, 4-methyl-; 4-Methylpyrimidin-2-ol HCl; 4-Methyl-2-hydroxypyrimidine; SCHEMBL501750; 4-Methyl-5H-pyrimidin-2-one; 2(1H)-Pyrimidinone,4-methyl-; 4-METHYLPYRIMIDIN-2-ONE; SCHEMBL10325788; AHHHDTLXONDKQF-UHFFFAOYSA-; DTXSID70878778; 4-Methyl-2-oxo-(1H)-pyrimidine; ACT08959; ALBB-016443; NSC 1588; EINECS 226-306-6; MFCD00044500; MFCD09991726; ZINC18084478; AKOS002337540; AKOS006230604; PB19074; 2-pyrimidinol, 4-methyl-, hydrochloride; AM803253; AS-50692; SY073173; 4-methyl-3H-pyrimidin-2-one Hydrochloride; DB-081949; CS-0037723; FT-0648931; EN300-66580; P10883; W10295; AC-907/30003036; W-201357; Z1065584884
CAS 5348-51-6
PubChem CID 407091
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazines
        • Subclass: Pyrimidines and pyrimidin
          • Direct Parent: Pyrimidones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 110.11 ALogp: -1.4
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 41.5 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.528

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.466 MDCK Permeability: 0.00001850
Pgp-inhibitor: 0 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.604 Plasma Protein Binding (PPB): 33.03%
Volume Distribution (VD): 0.839 Fu: 68.06%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.906
CYP2C19-inhibitor: 0.046 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.243
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.155
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.18

ADMET: Excretion

Clearance (CL): 7.341 Half-life (T1/2): 0.826

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.709
Drug-inuced Liver Injury (DILI): 0.949 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.121 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.408 Carcinogencity: 0.782
Eye Corrosion: 0.022 Eye Irritation: 0.959
Respiratory Toxicity: 0.052
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.