4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol

C25H22N4O — CID 135458769

IUPAC4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
SMILESC/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)c(C)c1
InChIInChI=1S/C25H22N4O/c1-17-15-21(13-14-23(17)30)18(2)28-29-24-16-22(19-9-5-3-6-10-19)26-25(27-24)20-11-7-4-8-12-20/h3-16,30H,1-2H3,(H,26,27,29)/b28-18+
InChIKeyPAEZYXGJYVZIDT-MTDXEUNCSA-N
MW394.48 g/mol
LogP5.66
Rot. Bonds5

About 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol

4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol (PubChem CID 135458769) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
PubChem CID135458769
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
SMILESC/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)c(C)c1
InChIInChI=1S/C25H22N4O/c1-17-15-21(13-14-23(17)30)18(2)28-29-24-16-22(19-9-5-3-6-10-19)26-25(27-24)20-11-7-4-8-12-20/h3-16,30H,1-2H3,(H,26,27,29)/b28-18+
InChIKeyPAEZYXGJYVZIDT-MTDXEUNCSA-N
XLogP5.66
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The IUPAC name of 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol (CID 135458769) is 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol.
What is the SMILES notation for 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The canonical SMILES for 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol is C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)c(C)c1.
What is the InChIKey of 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The InChIKey is PAEZYXGJYVZIDT-MTDXEUNCSA-N. The full InChI is InChI=1S/C25H22N4O/c1-17-15-21(13-14-23(17)30)18(2)28-29-24-16-22(19-9-5-3-6-10-19)26-25(27-24)20-11-7-4-8-12-20/h3-16,30H,1-2H3,(H,26,27,29)/b28-18+.
What are the key properties of 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol has a molecular weight of 394.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[(2,6-diphenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol is sourced from PubChem (CID 135458769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).