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

• ChemBase ID: 253927
• Molecular Formular: C14H23ClN4O4
• Molecular Mass: 346.80982
• Monoisotopic Mass: 346.14078292
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)C(Cl)C)CCOC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)C(Cl)C)CCOC
• InChI: InChI=1S/C14H23ClN4O4/c1-4-5-6-19-11(16)10(12(20)17-14(19)22)18(7-8-23-3)13(21)9(2)15/h9H,4-8,16H2,1-3H3,(H,17,20,22)
• InChIKey: QJURTIXRLMYSMZ-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)propanamide
• IUPAC Traditional name: N-(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)propanamide
• Synonyms: N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)propanamide

Database IDs

• MDL Number: MFCD10686665
• PubChem SID: 164309837
• PubChem CID: 42940266

CALCULATED PROPERTIES

• Acid pKa: 8.950183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40845492
• LogD (pH = 7.4): 0.3968068
• Log P: 0.40873468
• Molar Refractivity: 95.9316 cm^3
• Polarizability: 32.995186 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%