N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-methylacetamide

• ChemBase ID: 231883
• Molecular Formular: C14H15ClN4O3
• Molecular Mass: 322.7469
• Monoisotopic Mass: 322.08326804
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)C)N)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C
• InChI: InChI=1S/C14H15ClN4O3/c1-18(10(20)7-15)11-12(16)19(14(22)17-13(11)21)8-9-5-3-2-4-6-9/h2-6H,7-8,16H2,1H3,(H,17,21,22)
• InChIKey: WCAKBBYFRPKBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-(6-amino-1-benzyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-methylacetamide
• Synonyms: N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-methyl-acetamide

Database IDs

• MDL Number: MFCD04610453
• PubChem SID: 164287793
• PubChem CID: 2453585

CALCULATED PROPERTIES

• Acid pKa: 8.942591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28724757
• LogD (pH = 7.4): 0.27538496
• Log P: 0.28752005
• Molar Refractivity: 91.1332 cm^3
• Polarizability: 30.784084 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.184

Product Information

• Purity: 95%