4-methyl-2-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine hydrochloride

• ChemBase ID: 62310
• Molecular Formular: C10H13ClF3N3
• Molecular Mass: 267.6785296
• Monoisotopic Mass: 267.07500977
• SMILES: n1c(nc(cc1C(F)(F)F)C)C1NCCC1.Cl
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)C1CCCN1.Cl
• InChI: InChI=1S/C10H12F3N3.ClH/c1-6-5-8(10(11,12)13)16-9(15-6)7-3-2-4-14-7;/h5,7,14H,2-4H2,1H3;1H
• InChIKey: POBDSXZCNOTEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine hydrochloride
• IUPAC Traditional name: 4-methyl-2-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine hydrochloride
• Synonyms: 4-Methyl-2-pyrrolidin-2-yl-6-trifluoromethyl-pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD21605902
• PubChem SID: 162028049
• PubChem CID: 71298651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.588244
• LogD (pH = 7.4): 1.1641399
• Log P: 2.0530806
• Molar Refractivity: 52.9605 cm^3
• Polarizability: 19.648058 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false