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

• ChemBase ID: 232768
• Molecular Formular: C15H25ClN4O3
• Molecular Mass: 344.837
• Monoisotopic Mass: 344.16151836
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCCCl)CCCC
• Canonical SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)CCCCl
• InChI: InChI=1S/C15H25ClN4O3/c1-3-5-10-19(11(21)7-6-8-16)12-13(17)20(9-4-2)15(23)18-14(12)22/h3-10,17H2,1-2H3,(H,18,22,23)
• InChIKey: JVNALLLQTRHXLC-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-4-chlorobutanamide
• IUPAC Traditional name: N-(6-amino-2,4-dioxo-1-propyl-3H-pyrimidin-5-yl)-N-butyl-4-chlorobutanamide
• Synonyms: N-(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)-N-butyl-4-chlorobutanamide

Database IDs

• MDL Number: MFCD05263132
• PubChem SID: 164288678
• PubChem CID: 2113269

CALCULATED PROPERTIES

• Acid pKa: 8.950932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2916683
• LogD (pH = 7.4): 1.2800425
• Log P: 1.2919502
• Molar Refractivity: 99.1212 cm^3
• Polarizability: 34.070786 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%