2-[(3,5-dichlorophenyl)amino]-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60920
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: c1([nH]c(=O)c(c(n1)C)C)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)Nc1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C12H11Cl2N3O/c1-6-7(2)15-12(17-11(6)18)16-10-4-8(13)3-9(14)5-10/h3-5H,1-2H3,(H2,15,16,17,18)
• InChIKey: XPGRTHQYHROTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dichlorophenyl)amino]-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(3,5-dichlorophenyl)amino]-5,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 2-[(3,5-Dichlorophenyl)amino]-5,6-dimethylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD19103566
• PubChem SID: 162026661
• PubChem CID: 56760848

CALCULATED PROPERTIES

• Acid pKa: 10.732383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.204177
• LogD (pH = 7.4): 3.2041469
• Log P: 3.2043276
• Molar Refractivity: 74.2673 cm^3
• Polarizability: 27.27943 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false