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

• ChemBase ID: 232071
• Molecular Formular: C17H21ClN4O4
• Molecular Mass: 380.82604
• Monoisotopic Mass: 380.12513285
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCl)CCCOC)N)Cc1ccccc1
• Canonical SMILES: COCCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CCl
• InChI: InChI=1S/C17H21ClN4O4/c1-26-9-5-8-21(13(23)10-18)14-15(19)22(17(25)20-16(14)24)11-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,19H2,1H3,(H,20,24,25)
• InChIKey: LLJXFNYPLBSFNK-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-methoxypropyl)acetamide
• IUPAC Traditional name: N-(6-amino-1-benzyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide
• Synonyms: N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-(3-methoxy-propyl)-acetamide

Database IDs

• MDL Number: MFCD04621563
• PubChem SID: 164287981
• PubChem CID: 2393685

CALCULATED PROPERTIES

• Acid pKa: 8.9417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3002333
• LogD (pH = 7.4): 0.28834465
• Log P: 0.3005043
• Molar Refractivity: 107.0421 cm^3
• Polarizability: 37.00298 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.659

Product Information

• Purity: 95%