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

• ChemBase ID: 72327
• Molecular Formular: C8H10ClN3O3
• Molecular Mass: 231.6363
• Monoisotopic Mass: 231.04106888
• SMILES: n1(c(=O)n(c(c(c1=O)C(=O)CCl)N)C)C
• Canonical SMILES: ClCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C8H10ClN3O3/c1-11-6(10)5(4(13)3-9)7(14)12(2)8(11)15/h3,10H2,1-2H3
• InChIKey: QZIHPCABEPSLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-chloroacetyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(2-chloroacetyl)-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-Amino-5-(chloroacetyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione; 6-Amino-5-(2-chloro-acetyl)-1,3-dimethyl-1H-pyrimidine-2,4-dione; 6-amino-5-(2-chloroacetyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 67130-66-9
• MDL Number: MFCD04606703
• PubChem SID: 162037358
• PubChem CID: 254701

CALCULATED PROPERTIES

• Acid pKa: 15.343724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45500857
• LogD (pH = 7.4): -0.45492685
• Log P: -0.4549258
• Molar Refractivity: 63.0773 cm^3
• Polarizability: 20.175215 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.188

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%