(4-amino-2-methylpyrimidin-5-yl)methanol

• ChemBase ID: 1788
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: Cc1ncc(CO)c(N)n1
• Canonical SMILES: OCc1cnc(nc1N)C
• InChI: InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
• InChIKey: VUTBELPREDJDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-2-methylpyrimidin-5-yl)methanol
• IUPAC Traditional name: toxopyrimidine; pyramin
• Synonyms: (4-Amino-2-methyl-5-pyrimidinyl)methanol; 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine

Database IDs

• CAS Number: 73-67-6
• MDL Number: MFCD00849239
• PubChem SID: 46508420; 160965244
• PubChem CID: 777

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0937028
• LogD (pH = 7.4): -0.3851105
• Log P: -0.36044672
• Molar Refractivity: 39.1765 cm^3
• Polarizability: 13.924492 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.26
• LOG S: -1.06
• Solubility (Water): 1.20e+01 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB02022

Drug information: experimental