4-imino-3-methyl-1,2,3,4-tetrahydropyrimidin-2-one hydrochloride

• ChemBase ID: 134036
• Molecular Formular: C5H8ClN3O
• Molecular Mass: 161.58952
• Monoisotopic Mass: 161.03558957
• SMILES: Cn1c(=N)cc[nH]c1=O.Cl
• Canonical SMILES: Cn1c(=N)cc[nH]c1=O.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c1-8-4(6)2-3-7-5(8)9;/h2-3,6H,1H3,(H,7,9);1H
• InChIKey: ARDPGXGMNRXTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-3-methyl-1,2,3,4-tetrahydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 6-imino-1-methyl-3H-pyrimidin-2-one hydrochloride
• Synonyms: 4-Amino-2-hydroxy-3-methylpyrimidine; 3-Methylcytosine hydrochloride

Database IDs

• CAS Number: 90009-77-1
• MDL Number: MFCD00058229
• PubChem SID: 162228313
• PubChem CID: 20848854

CALCULATED PROPERTIES

• Acid pKa: 10.986318
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3231669
• LogD (pH = 7.4): -0.258089
• Log P: -0.25708675
• Molar Refractivity: 43.338 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 56.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter