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

• ChemBase ID: 251346
• Molecular Formular: C15H23ClN4O3
• Molecular Mass: 342.82112
• Monoisotopic Mass: 342.1458683
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCl)C1CCCC1
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCl)C1CCCC1
• InChI: InChI=1S/C15H23ClN4O3/c1-2-3-8-19-13(17)12(14(22)18-15(19)23)20(11(21)9-16)10-6-4-5-7-10/h10H,2-9,17H2,1H3,(H,18,22,23)
• InChIKey: UTOBCOBTKRGBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687263
• PubChem SID: 164307256
• PubChem CID: 7131713

CALCULATED PROPERTIES

• Acid pKa: 8.949774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2413685
• LogD (pH = 7.4): 1.2297088
• Log P: 1.2416478
• Molar Refractivity: 96.8074 cm^3
• Polarizability: 33.363705 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%