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

• ChemBase ID: 59270
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: n1c(nccc1C(C)C)N
• Canonical SMILES: Nc1nccc(n1)C(C)C
• InChI: InChI=1S/C7H11N3/c1-5(2)6-3-4-9-7(8)10-6/h3-5H,1-2H3,(H2,8,9,10)
• InChIKey: AVRNZAITOUMSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropylpyrimidin-2-amine
• Synonyms: 4-isopropyl-2-pyrimidinamine; 4-Isopropylpyrimidin-2-amine

Database IDs

• CAS Number: 5782-70-7
• MDL Number: MFCD11847654
• PubChem SID: 162064033
• PubChem CID: 14639241

CALCULATED PROPERTIES

• Acid pKa: 16.77048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2487669
• LogD (pH = 7.4): 1.2741537
• Log P: 1.2744879
• Molar Refractivity: 41.1616 cm^3
• Polarizability: 15.12195 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false