4,4,6-trimethyl-1,4-dihydropyrimidin-2-amine

• ChemBase ID: 60931
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: C1(=NC(C=C(N1)C)(C)C)N
• Canonical SMILES: CC1=CC(N=C(N1)N)(C)C
• InChI: InChI=1S/C7H13N3/c1-5-4-7(2,3)10-6(8)9-5/h4H,1-3H3,(H3,8,9,10)
• InChIKey: BPAJEVCTCJTYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-1,4-dihydropyrimidin-2-amine
• IUPAC Traditional name: 4,4,6-trimethyl-1H-pyrimidin-2-amine
• Synonyms: 4,4,6-Trimethyl-1,4-dihydropyrimidin-2-amine

Database IDs

• MDL Number: MFCD06123094
• PubChem SID: 162026672
• PubChem CID: 287218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.252379
• LogD (pH = 7.4): -2.250255
• Log P: 0.16305283
• Molar Refractivity: 42.8704 cm^3
• Polarizability: 15.650291 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false