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

• ChemBase ID: 231762
• Molecular Formular: C16H19ClN4O4
• Molecular Mass: 366.79946
• Monoisotopic Mass: 366.10948279
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CCOC)N)Cc1ccccc1
• Canonical SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CCl
• InChI: InChI=1S/C16H19ClN4O4/c1-25-8-7-20(12(22)9-17)13-14(18)21(16(24)19-15(13)23)10-11-5-3-2-4-6-11/h2-6H,7-10,18H2,1H3,(H,19,23,24)
• InChIKey: BQVDTQPFIIWUEA-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-(2-methoxyethyl)acetamide
• IUPAC Traditional name: N-(6-amino-1-benzyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
• Synonyms: N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-(2-methoxy-ethyl)-acetamide

Database IDs

• MDL Number: MFCD03982031
• PubChem SID: 164287672
• PubChem CID: 2366653

CALCULATED PROPERTIES

• Acid pKa: 8.941298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2402744
• LogD (pH = 7.4): 0.22837383
• Log P: 0.24054456
• Molar Refractivity: 102.1767 cm^3
• Polarizability: 35.177074 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.378

Product Information

• Purity: 95%