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

• ChemBase ID: 232405
• Molecular Formular: C14H23ClN4O3
• Molecular Mass: 330.81042
• Monoisotopic Mass: 330.1458683
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCl)CC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCl)CC(C)C
• InChI: InChI=1S/C14H23ClN4O3/c1-4-5-6-18-12(16)11(13(21)17-14(18)22)19(8-9(2)3)10(20)7-15/h9H,4-8,16H2,1-3H3,(H,17,21,22)
• InChIKey: LCQDRVGMMLAKKY-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-(2-methylpropyl)acetamide
• IUPAC Traditional name: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(2-methylpropyl)acetamide
• Synonyms: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-isobutyl-acetamide

Database IDs

• MDL Number: MFCD04612993
• PubChem SID: 164288315
• PubChem CID: 2461627

CALCULATED PROPERTIES

• Acid pKa: 8.950609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1309683
• LogD (pH = 7.4): 1.1193328
• Log P: 1.1312492
• Molar Refractivity: 94.1384 cm^3
• Polarizability: 32.24748 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%