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

• ChemBase ID: 231864
• Molecular Formular: C15H17ClN4O3
• Molecular Mass: 336.77348
• Monoisotopic Mass: 336.0989181
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CC)N)Cc1ccccc1
• Canonical SMILES: CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CCl
• InChI: InChI=1S/C15H17ClN4O3/c1-2-19(11(21)8-16)12-13(17)20(15(23)18-14(12)22)9-10-6-4-3-5-7-10/h3-7H,2,8-9,17H2,1H3,(H,18,22,23)
• InChIKey: LREOBBAXROSLKG-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-ethylacetamide
• IUPAC Traditional name: N-(6-amino-1-benzyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-ethylacetamide
• Synonyms: N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-ethyl-acetamide

Database IDs

• MDL Number: MFCD04610436
• PubChem SID: 164287774
• PubChem CID: 2453553

CALCULATED PROPERTIES

• Acid pKa: 8.941762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64405686
• LogD (pH = 7.4): 0.6321701
• Log P: 0.644328
• Molar Refractivity: 95.8818 cm^3
• Polarizability: 32.61013 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.713

Product Information

• Purity: 95%