2-methyl-4-(pyrrolidin-2-yl)pyrimidine hydrochloride

• ChemBase ID: 63015
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: n1c(C2NCCC2)ccnc1C.Cl
• Canonical SMILES: Cc1nccc(n1)C1CCCN1.Cl
• InChI: InChI=1S/C9H13N3.ClH/c1-7-10-6-4-9(12-7)8-3-2-5-11-8;/h4,6,8,11H,2-3,5H2,1H3;1H
• InChIKey: NBJUVLVNDCDXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(pyrrolidin-2-yl)pyrimidine hydrochloride
• IUPAC Traditional name: 2-methyl-4-(pyrrolidin-2-yl)pyrimidine hydrochloride
• Synonyms: 2-Methyl-4-pyrrolidin-2-yl-pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD21606249
• PubChem SID: 162028754
• PubChem CID: 71298974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4161987
• LogD (pH = 7.4): -1.0106928
• Log P: 0.78764355
• Molar Refractivity: 47.3588 cm^3
• Polarizability: 18.462833 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false