2-methyl-6-(pyrrolidin-2-yl)pyrimidin-4-ol dihydrochloride

• ChemBase ID: 62381
• Molecular Formular: C9H15Cl2N3O
• Molecular Mass: 252.1409
• Monoisotopic Mass: 251.05921748
• SMILES: n1c(cc(nc1C)C1NCCC1)O.Cl.Cl
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C9H13N3O.2ClH/c1-6-11-8(5-9(13)12-6)7-3-2-4-10-7;;/h5,7,10H,2-4H2,1H3,(H,11,12,13);2*1H
• InChIKey: HOPHXCBSLOEBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(pyrrolidin-2-yl)pyrimidin-4-ol dihydrochloride
• IUPAC Traditional name: 2-methyl-6-(pyrrolidin-2-yl)pyrimidin-4-ol dihydrochloride
• Synonyms: 2-Methyl-6-pyrrolidin-2-yl-pyrimidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD16621923
• PubChem SID: 162028120
• PubChem CID: 71298699

CALCULATED PROPERTIES

• Acid pKa: 12.6554785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8636142
• LogD (pH = 7.4): -0.21969272
• Log P: 1.1345681
• Molar Refractivity: 49.6532 cm^3
• Polarizability: 19.075684 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false