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

• ChemBase ID: 232351
• Molecular Formular: C14H23ClN4O3
• Molecular Mass: 330.81042
• Monoisotopic Mass: 330.1458683
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCl)CCCC
• Canonical SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCl
• InChI: InChI=1S/C14H23ClN4O3/c1-3-5-7-18(10(20)9-15)11-12(16)19(8-6-4-2)14(22)17-13(11)21/h3-9,16H2,1-2H3,(H,17,21,22)
• InChIKey: SKNUWCJPKWKNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621490
• PubChem SID: 164288261
• PubChem CID: 2393536

CALCULATED PROPERTIES

• Acid pKa: 8.950656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.210564
• LogD (pH = 7.4): 1.1989299
• Log P: 1.210845
• Molar Refractivity: 94.2678 cm^3
• Polarizability: 32.24748 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%