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

• ChemBase ID: 232557
• Molecular Formular: C13H21ClN4O3
• Molecular Mass: 316.78384
• Monoisotopic Mass: 316.13021823
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCl)CCCC
• Canonical SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)CCl
• InChI: InChI=1S/C13H21ClN4O3/c1-3-5-7-17(9(19)8-14)10-11(15)18(6-4-2)13(21)16-12(10)20/h3-8,15H2,1-2H3,(H,16,20,21)
• InChIKey: GGLVBFJXJFVEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04626508
• PubChem SID: 164288467
• PubChem CID: 5152762

CALCULATED PROPERTIES

• Acid pKa: 8.950671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7659953
• LogD (pH = 7.4): 0.7543616
• Log P: 0.7662763
• Molar Refractivity: 89.6668 cm^3
• Polarizability: 30.423494 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.061

Product Information

• Purity: 95%