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

• ChemBase ID: 60991
• Molecular Formular: C10H9ClN4O
• Molecular Mass: 236.65766
• Monoisotopic Mass: 236.04648861
• SMILES: c1(nc(cc(=O)[nH]1)N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C10H9ClN4O/c11-6-1-3-7(4-2-6)13-10-14-8(12)5-9(16)15-10/h1-5H,(H4,12,13,14,15,16)
• InChIKey: XEDPAAILTLUQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11058138
• PubChem SID: 162026732
• PubChem CID: 351364

CALCULATED PROPERTIES

• Acid pKa: 10.942319
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4993645
• LogD (pH = 7.4): 1.5013235
• Log P: 1.5014603
• Molar Refractivity: 72.2223 cm^3
• Polarizability: 22.839258 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