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

• ChemBase ID: 232236
• 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)CCCCl)CCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCCCl)CCC
• InChI: InChI=1S/C15H25ClN4O3/c1-3-5-10-20-13(17)12(14(22)18-15(20)23)19(9-4-2)11(21)7-6-8-16/h3-10,17H2,1-2H3,(H,18,22,23)
• InChIKey: YTSSQRKVEJJMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621453
• PubChem SID: 164288146
• PubChem CID: 2393459

CALCULATED PROPERTIES

• Acid pKa: 8.950917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2916683
• LogD (pH = 7.4): 1.2800422
• 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%