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

• ChemBase ID: 251463
• Molecular Formular: C12H19ClN4O3
• Molecular Mass: 302.75726
• Monoisotopic Mass: 302.11456817
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCl)CC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCl)CC
• InChI: InChI=1S/C12H19ClN4O3/c1-3-5-6-17-10(14)9(11(19)15-12(17)20)16(4-2)8(18)7-13/h3-7,14H2,1-2H3,(H,15,19,20)
• InChIKey: PALCSBHSDBHSOQ-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-ethylacetamide
• IUPAC Traditional name: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-ethylacetamide
• Synonyms: N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-ethylacetamide

Database IDs

• MDL Number: MFCD08444103
• PubChem SID: 164307373
• PubChem CID: 9449831

CALCULATED PROPERTIES

• Acid pKa: 8.950705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24347281
• LogD (pH = 7.4): 0.23184013
• Log P: 0.24375391
• Molar Refractivity: 85.1428 cm^3
• Polarizability: 28.601816 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.532

Product Information

• Purity: 95%