6-methyl-2-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 263253
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1c(nc(cc1N)C)C(C)C
• Canonical SMILES: Cc1cc(N)nc(n1)C(C)C
• InChI: InChI=1S/C8H13N3/c1-5(2)8-10-6(3)4-7(9)11-8/h4-5H,1-3H3,(H2,9,10,11)
• InChIKey: XHGGSKDDBNJABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-isopropyl-6-methylpyrimidin-4-amine
• Synonyms: 6-methyl-2-(propan-2-yl)pyrimidin-4-amine; 2-isopropyl-6-methylpyrimidin-4-amine

Database IDs

• CAS Number: 4595-70-4
• MDL Number: MFCD12189389
• PubChem SID: 164319163
• PubChem CID: 13439269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41222674
• LogD (pH = 7.4): 1.6686484
• Log P: 1.7867442
• Molar Refractivity: 46.1535 cm^3
• Polarizability: 16.882557 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%; 98%