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

• ChemBase ID: 232273
• 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)CC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCCCl)CC(C)C
• InChI: InChI=1S/C16H27ClN4O3/c1-4-5-9-20-14(18)13(15(23)19-16(20)24)21(10-11(2)3)12(22)7-6-8-17/h11H,4-10,18H2,1-3H3,(H,19,23,24)
• InChIKey: BRGASZCMINYFGV-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-(2-methylpropyl)butanamide
• IUPAC Traditional name: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-4-chloro-N-(2-methylpropyl)butanamide
• Synonyms: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-4-chloro-N-isobutyl-butyramide

Database IDs

• MDL Number: MFCD04621501
• PubChem SID: 164288183
• PubChem CID: 2393558

CALCULATED PROPERTIES

• Acid pKa: 8.95087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6566412
• LogD (pH = 7.4): 1.6450137
• Log P: 1.656923
• Molar Refractivity: 103.5928 cm^3
• Polarizability: 35.898514 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%