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

• ChemBase ID: 61000
• Molecular Formular: C10H8Cl2N4O
• Molecular Mass: 271.10272
• Monoisotopic Mass: 270.00751626
• SMILES: c1(nc(cc(=O)[nH]1)N)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Nc1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C10H8Cl2N4O/c11-5-1-2-7(6(12)3-5)14-10-15-8(13)4-9(17)16-10/h1-4H,(H4,13,14,15,16,17)
• InChIKey: POCXXULHQCBCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06754866
• PubChem SID: 162026741
• PubChem CID: 4892669

CALCULATED PROPERTIES

• Acid pKa: 10.688132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1052303
• LogD (pH = 7.4): 2.1053035
• Log P: 2.105505
• Molar Refractivity: 77.0271 cm^3
• Polarizability: 24.78561 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