6-(chloromethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 252489
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(=O)n(c(=O)cc(n1C)CCl)C
• Canonical SMILES: ClCc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C7H9ClN2O2/c1-9-5(4-8)3-6(11)10(2)7(9)12/h3H,4H2,1-2H3
• InChIKey: AEIYRTHZNGTKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(chloromethyl)-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-(chloromethyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD08166704
• PubChem SID: 164308399
• PubChem CID: 15210021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.10181573
• LogD (pH = 7.4): 0.10181573
• Log P: 0.10181573
• Molar Refractivity: 46.1765 cm^3
• Polarizability: 17.025383 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.018

Product Information

• Purity: 95%