4-amino-1-methyl-1,2,5,6-tetrahydropyrimidin-2-one hydrochloride

• ChemBase ID: 233820
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: N1=C(CCN(C1=O)C)N.Cl
• Canonical SMILES: CN1CCC(=NC1=O)N.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-8-3-2-4(6)7-5(8)9;/h2-3H2,1H3,(H2,6,7,9);1H
• InChIKey: NHMBCILBNZBUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-1,2,5,6-tetrahydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-methyl-5,6-dihydropyrimidin-2-one hydrochloride
• Synonyms: 4-amino-1-methyl-5,6-dihydropyrimidin-2(1H)-one hydrochloride

Database IDs

• CAS Number: 696-10-6
• MDL Number: MFCD08143649
• PubChem SID: 164289730
• PubChem CID: 20847933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4357742
• LogD (pH = 7.4): -1.3726737
• Log P: -1.3718069
• Molar Refractivity: 32.6214 cm^3
• Polarizability: 12.33696 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -0.489

Product Information

• Purity: 95%
• Salt Data: HCl