4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol

C20H20N4O2 — CID 135455072

IUPAC4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
SMILESCOc1cc(N/N=C(\C)c2ccc(O)c(C)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O2/c1-13-11-16(9-10-17(13)25)14(2)23-24-18-12-19(26-3)22-20(21-18)15-7-5-4-6-8-15/h4-12,25H,1-3H3,(H,21,22,24)/b23-14+
InChIKeyCXXHZORKUDMCCW-OEAKJJBVSA-N
MW348.41 g/mol
LogP4.00
Rot. Bonds5

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

4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol (PubChem CID 135455072) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
PubChem CID135455072
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol
SMILESCOc1cc(N/N=C(\C)c2ccc(O)c(C)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O2/c1-13-11-16(9-10-17(13)25)14(2)23-24-18-12-19(26-3)22-20(21-18)15-7-5-4-6-8-15/h4-12,25H,1-3H3,(H,21,22,24)/b23-14+
InChIKeyCXXHZORKUDMCCW-OEAKJJBVSA-N
XLogP4.00
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The IUPAC name of 4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol (CID 135455072) is 4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol.
What is the SMILES notation for 4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The canonical SMILES for 4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol is COc1cc(N/N=C(\C)c2ccc(O)c(C)c2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
The InChIKey is CXXHZORKUDMCCW-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-11-16(9-10-17(13)25)14(2)23-24-18-12-19(26-3)22-20(21-18)15-7-5-4-6-8-15/h4-12,25H,1-3H3,(H,21,22,24)/b23-14+.
What are the key properties of 4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol?
4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol has a molecular weight of 348.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[(6-methoxy-2-phenylpyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-2-methylphenol is sourced from PubChem (CID 135455072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).