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

• ChemBase ID: 231867
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CCC(C)C)N)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)CCC(C)C
• InChI: InChI=1S/C18H23ClN4O3/c1-12(2)8-9-22(14(24)10-19)15-16(20)23(18(26)21-17(15)25)11-13-6-4-3-5-7-13/h3-7,12H,8-11,20H2,1-2H3,(H,21,25,26)
• InChIKey: NCQBODLYYOFWAZ-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-(3-methylbutyl)acetamide
• IUPAC Traditional name: N-(6-amino-1-benzyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(3-methylbutyl)acetamide
• Synonyms: N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-(3-methyl-butyl)-acetamide

Database IDs

• MDL Number: MFCD04610437
• PubChem SID: 164287777
• PubChem CID: 2453556

CALCULATED PROPERTIES

• Acid pKa: 8.94171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8981671
• LogD (pH = 7.4): 1.8862789
• Log P: 1.8984382
• Molar Refractivity: 109.5554 cm^3
• Polarizability: 38.098343 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.17

Product Information

• Purity: 95%