6-amino-2-(phenylamino)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60988
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c1(nc(cc(=O)[nH]1)N)Nc1ccccc1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)Nc1ccccc1
• InChI: InChI=1S/C10H10N4O/c11-8-6-9(15)14-10(13-8)12-7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14,15)
• InChIKey: LGTZAEPRFMFTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06754864
• PubChem SID: 162026729
• PubChem CID: 4901783

CALCULATED PROPERTIES

• Acid pKa: 11.19232
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8882986
• LogD (pH = 7.4): 0.8972375
• Log P: 0.8974157
• Molar Refractivity: 67.4175 cm^3
• Polarizability: 20.940086 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