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

• ChemBase ID: 267546
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1(c(nccc1=O)N)C
• Canonical SMILES: Cn1c(N)nccc1=O
• InChI: InChI=1S/C5H7N3O/c1-8-4(9)2-3-7-5(8)6/h2-3H,1H3,(H2,6,7)
• InChIKey: GFSXUEPGKWYEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167116
• PubChem SID: 164323456
• PubChem CID: 10313133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67606664
• LogD (pH = 7.4): -0.56343126
• Log P: -0.5617868
• Molar Refractivity: 33.0452 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): -1.204

Product Information

• Purity: 95%