1,2-dimethyl-1,4,5,6-tetrahydropyrimidine

• ChemBase ID: 76841
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N1(C(=NCCC1)C)C
• Canonical SMILES: CC1=NCCCN1C
• InChI: InChI=1S/C6H12N2/c1-6-7-4-3-5-8(6)2/h3-5H2,1-2H3
• InChIKey: ZFDWWDZLRKHULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1,4,5,6-tetrahydropyrimidine
• IUPAC Traditional name: 1,2-dimethyl-5,6-dihydro-4H-pyrimidine
• Synonyms: 1,2-Dimethyl-1,4,5,6-tetrahydropyrimidine

Database IDs

• CAS Number: 4271-96-9
• MDL Number: MFCD00036056
• PubChem SID: 162041743
• PubChem CID: 77953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.7241554
• LogD (pH = 7.4): -2.718911
• Log P: -0.30876383
• Molar Refractivity: 34.5075 cm^3
• Polarizability: 12.913929 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%