2-amino-6-chloro-3-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 249013
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: n1c(n(c(=O)cc1Cl)C)N
• Canonical SMILES: Cn1c(N)nc(cc1=O)Cl
• InChI: InChI=1S/C5H6ClN3O/c1-9-4(10)2-3(6)8-5(9)7/h2H,1H3,(H2,7,8)
• InChIKey: QMMJHXCWJBYQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-3-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-chloro-3-methylpyrimidin-4-one
• Synonyms: 2-amino-6-chloro-3-methyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD20697747
• PubChem SID: 164304923
• PubChem CID: 69523869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10324639
• LogD (pH = 7.4): 0.10747033
• Log P: 0.107524455
• Molar Refractivity: 47.8954 cm^3
• Polarizability: 14.018976 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.451

Product Information

• Purity: 95%