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

• ChemBase ID: 232239
• Molecular Formular: C16H27ClN4O3
• Molecular Mass: 358.86358
• Monoisotopic Mass: 358.17716842
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCCCl)CCCC
• Canonical SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCCCl
• InChI: InChI=1S/C16H27ClN4O3/c1-3-5-10-20(12(22)8-7-9-17)13-14(18)21(11-6-4-2)16(24)19-15(13)23/h3-11,18H2,1-2H3,(H,19,23,24)
• InChIKey: YETLVELVRJJQOC-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-4-chlorobutanamide
• IUPAC Traditional name: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-N-butyl-4-chlorobutanamide
• Synonyms: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N-butyl-4-chloro-butyramide

Database IDs

• MDL Number: MFCD04621522
• PubChem SID: 164288149
• PubChem CID: 2393591

CALCULATED PROPERTIES

• Acid pKa: 8.950916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7362369
• LogD (pH = 7.4): 1.7246108
• Log P: 1.7365189
• Molar Refractivity: 103.7222 cm^3
• Polarizability: 35.898514 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.898

Product Information

• Purity: 95%