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

• ChemBase ID: 231866
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CCC)N)Cc1ccccc1
• Canonical SMILES: CCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CCl
• InChI: InChI=1S/C16H19ClN4O3/c1-2-8-20(12(22)9-17)13-14(18)21(16(24)19-15(13)23)10-11-6-4-3-5-7-11/h3-7H,2,8-10,18H2,1H3,(H,19,23,24)
• InChIKey: AVPGUVNTCVPAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610462
• PubChem SID: 164287776
• PubChem CID: 2453603

CALCULATED PROPERTIES

• Acid pKa: 8.941713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1665794
• LogD (pH = 7.4): 1.1546911
• Log P: 1.1668504
• Molar Refractivity: 100.4058 cm^3
• Polarizability: 34.438 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%