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

• ChemBase ID: 232409
• Molecular Formular: C15H25ClN4O3
• Molecular Mass: 344.837
• Monoisotopic Mass: 344.16151836
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCl)CCCCC
• Canonical SMILES: CCCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCl
• InChI: InChI=1S/C15H25ClN4O3/c1-3-5-7-9-19(11(21)10-16)12-13(17)20(8-6-4-2)15(23)18-14(12)22/h3-10,17H2,1-2H3,(H,18,22,23)
• InChIKey: WKEYKUNLWBHWKI-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-pentylacetamide
• IUPAC Traditional name: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-pentylacetamide
• Synonyms: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-pentyl-acetamide

Database IDs

• MDL Number: MFCD04612982
• PubChem SID: 164288319
• PubChem CID: 2461604

CALCULATED PROPERTIES

• Acid pKa: 8.950656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6551327
• LogD (pH = 7.4): 1.6434985
• Log P: 1.6554136
• Molar Refractivity: 98.8688 cm^3
• Polarizability: 34.073463 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%