6-amino-5-(2-chloroacetyl)-1-cyclopropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 250856
• Molecular Formular: C9H10ClN3O3
• Molecular Mass: 243.647
• Monoisotopic Mass: 243.04106888
• SMILES: n1(c(c(c(=O)[nH]c1=O)C(=O)CCl)N)C1CC1
• Canonical SMILES: ClCC(=O)c1c(=O)[nH]c(=O)n(c1N)C1CC1
• InChI: InChI=1S/C9H10ClN3O3/c10-3-5(14)6-7(11)13(4-1-2-4)9(16)12-8(6)15/h4H,1-3,11H2,(H,12,15,16)
• InChIKey: LROVKHYXVSYZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-chloroacetyl)-1-cyclopropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(2-chloroacetyl)-1-cyclopropyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-5-(chloroacetyl)-1-cyclopropylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD07689447
• PubChem SID: 164306766
• PubChem CID: 7131569

CALCULATED PROPERTIES

• Acid pKa: 9.162846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21320422
• LogD (pH = 7.4): -0.22038665
• Log P: -0.21303733
• Molar Refractivity: 65.3918 cm^3
• Polarizability: 21.288912 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0060

Product Information

• Purity: 95%