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

• ChemBase ID: 231964
• Molecular Formular: C13H21ClN4O4
• Molecular Mass: 332.78324
• Monoisotopic Mass: 332.12513285
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCl)CCOC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCl)CCOC
• InChI: InChI=1S/C13H21ClN4O4/c1-3-4-5-18-11(15)10(12(20)16-13(18)21)17(6-7-22-2)9(19)8-14/h3-8,15H2,1-2H3,(H,16,20,21)
• InChIKey: RJBTYJAFFIIDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
• Synonyms: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-chloro-N-(2-methoxy-ethyl)-acetamide

Database IDs

• MDL Number: MFCD04610444
• PubChem SID: 164287874
• PubChem CID: 2453569

CALCULATED PROPERTIES

• Acid pKa: 8.950241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16030954
• LogD (pH = 7.4): -0.17195585
• Log P: -0.16002955
• Molar Refractivity: 91.4377 cm^3
• Polarizability: 31.174452 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.197

Product Information

• Purity: 95%