4-methyl-6-phenylpyrimidin-2-amine

• ChemBase ID: 34363
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: c1c(nc(nc1C)N)c1ccccc1
• Canonical SMILES: Cc1nc(N)nc(c1)c1ccccc1
• InChI: InChI=1S/C11H11N3/c1-8-7-10(14-11(12)13-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14)
• InChIKey: ZWHPURVKWJBWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-phenylpyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-phenylpyrimidin-2-amine
• Synonyms: 4-Methyl-6-phenylpyrimidin-2-amine; 4-Methyl-6-phenylpyrimidin-2-amine; 4-methyl-6-phenyl-2-pyrimidinamine

Database IDs

• CAS Number: 15755-15-4
• MDL Number: MFCD06123970
• PubChem SID: 160997670
• PubChem CID: 603940

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -2.49
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1

JChem

• Acid pKa: 16.727083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9723266
• LogD (pH = 7.4): 2.0627542
• Log P: 2.0640414
• Molar Refractivity: 56.7244 cm^3
• Polarizability: 22.442017 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

Product Information

• Empirical Formula (Hill Notation): C11H11N3

DETAILS

Sigma Aldrich - CBR00532

Other Notes
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Legal Information
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