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

• ChemBase ID: 232770
• Molecular Formular: C12H19ClN4O4
• Molecular Mass: 318.75666
• Monoisotopic Mass: 318.10948279
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCl)CCOC
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCl)CCOC
• InChI: InChI=1S/C12H19ClN4O4/c1-3-4-17-10(14)9(11(19)15-12(17)20)16(5-6-21-2)8(18)7-13/h3-7,14H2,1-2H3,(H,15,19,20)
• InChIKey: IGNJHNXBFJZDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263158
• PubChem SID: 164288680
• PubChem CID: 2113309

CALCULATED PROPERTIES

• Acid pKa: 8.950257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60487825
• LogD (pH = 7.4): -0.6165241
• Log P: -0.6045982
• Molar Refractivity: 86.8367 cm^3
• Polarizability: 29.357214 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.332

Product Information

• Purity: 95%