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

• ChemBase ID: 231644
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CCCC)N)Cc1ccccc1
• Canonical SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CCl
• InChI: InChI=1S/C17H21ClN4O3/c1-2-3-9-21(13(23)10-18)14-15(19)22(17(25)20-16(14)24)11-12-7-5-4-6-8-12/h4-8H,2-3,9-11,19H2,1H3,(H,20,24,25)
• InChIKey: VYQISZJHCPPNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03984453
• PubChem SID: 164287554
• PubChem CID: 2369614

CALCULATED PROPERTIES

• Acid pKa: 8.941712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.611148
• LogD (pH = 7.4): 1.5992597
• Log P: 1.6114191
• Molar Refractivity: 105.0068 cm^3
• Polarizability: 36.267467 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%