6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 114559
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: c1(nc(cc(n1)C)N)N1CCCC1
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C9H14N4/c1-7-6-8(10)12-9(11-7)13-4-2-3-5-13/h6H,2-5H2,1H3,(H2,10,11,12)
• InChIKey: DMTHAPGLGQMHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 6-methyl-2-pyrrolidin-1-ylpyrimidin-4-amine

Database IDs

• CAS Number: 1247645-16-4
• MDL Number: MFCD16690458
• PubChem SID: 162101236
• PubChem CID: 53408441

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6683627
• LogD (pH = 7.4): 0.5460121
• Log P: 1.1392646
• Molar Refractivity: 54.2433 cm^3
• Polarizability: 19.21707 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.373

Product Information

• Purity: 95+%