6-amino-2-[(2-methylphenyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60994
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1(nc(cc(=O)[nH]1)N)Nc1c(C)cccc1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)Nc1ccccc1C
• InChI: InChI=1S/C11H12N4O/c1-7-4-2-3-5-8(7)13-11-14-9(12)6-10(16)15-11/h2-6H,1H3,(H4,12,13,14,15,16)
• InChIKey: KUEFIAKEAKVWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[(2-methylphenyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-[(2-methylphenyl)amino]-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-[(2-methylphenyl)amino]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD15203596
• PubChem SID: 162026735
• PubChem CID: 50878118

CALCULATED PROPERTIES

• Acid pKa: 11.191755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4013534
• LogD (pH = 7.4): 1.4106541
• Log P: 1.410837
• Molar Refractivity: 72.4587 cm^3
• Polarizability: 22.701668 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false