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

• ChemBase ID: 231865
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CC(C)C)N)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C17H21ClN4O3/c1-11(2)9-21(13(23)8-18)14-15(19)22(17(25)20-16(14)24)10-12-6-4-3-5-7-12/h3-7,11H,8-10,19H2,1-2H3,(H,20,24,25)
• InChIKey: UAMHQNSZPGCHTN-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-(2-methylpropyl)acetamide
• IUPAC Traditional name: N-(6-amino-1-benzyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(2-methylpropyl)acetamide
• Synonyms: N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-isobutyl-acetamide

Database IDs

• MDL Number: MFCD04610476
• PubChem SID: 164287775
• PubChem CID: 2453625

CALCULATED PROPERTIES

• Acid pKa: 8.941666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5315523
• LogD (pH = 7.4): 1.5196626
• Log P: 1.5318233
• Molar Refractivity: 104.8774 cm^3
• Polarizability: 36.267467 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.641

Product Information

• Purity: 95%