2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60907
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: c1(c(=O)[nH]c(nc1C)N)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1c(C)nc([nH]c1=O)N
• InChI: InChI=1S/C12H12ClN3O/c1-7-10(11(17)16-12(14)15-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H3,14,15,16,17)
• InChIKey: GIXYXVRCVFSEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-Amino-5-(4-chlorobenzyl)-6-methylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD19103560
• PubChem SID: 162026648
• PubChem CID: 1404134

CALCULATED PROPERTIES

• Acid pKa: 11.135505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9746609
• LogD (pH = 7.4): 1.99425
• Log P: 1.9945776
• Molar Refractivity: 67.8255 cm^3
• Polarizability: 25.357796 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false