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

• ChemBase ID: 232237
• Molecular Formular: C17H29ClN4O3
• Molecular Mass: 372.89016
• Monoisotopic Mass: 372.19281849
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCCCl)CCCCC
• Canonical SMILES: CCCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCCCl
• InChI: InChI=1S/C17H29ClN4O3/c1-3-5-7-12-21(13(23)9-8-10-18)14-15(19)22(11-6-4-2)17(25)20-16(14)24/h3-12,19H2,1-2H3,(H,20,24,25)
• InChIKey: OICUDHPECKFTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621511
• PubChem SID: 164288147
• PubChem CID: 2393572

CALCULATED PROPERTIES

• Molar Refractivity: 108.3232 cm^3
• Polarizability: 37.72779 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 8.950916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1808057
• LogD (pH = 7.4): 2.1691794
• Log P: 2.1810875

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%