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

• ChemBase ID: 232403
• 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)CCC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCCCl)CCC(C)C
• InChI: InChI=1S/C17H29ClN4O3/c1-4-5-10-22-15(19)14(16(24)20-17(22)25)21(11-8-12(2)3)13(23)7-6-9-18/h12H,4-11,19H2,1-3H3,(H,20,24,25)
• InChIKey: VMEWGVMXSRPJKC-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-(3-methylbutyl)butanamide
• IUPAC Traditional name: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-4-chloro-N-(3-methylbutyl)butanamide
• Synonyms: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-4-chloro-N-(3-methyl-butyl)-butyramide

Database IDs

• MDL Number: MFCD04612986
• PubChem SID: 164288313
• PubChem CID: 2461612

CALCULATED PROPERTIES

• Acid pKa: 8.950914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.023256
• LogD (pH = 7.4): 2.0116298
• Log P: 2.023538
• Molar Refractivity: 108.2708 cm^3
• Polarizability: 37.72779 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%