N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide

C25H20N4O3 — CID 135425007

IUPACN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O
InChIInChI=1S/C25H20N4O3/c1-32-22-14-8-13-19(23(22)30)16-26-29-25(31)24-27-20(17-9-4-2-5-10-17)15-21(28-24)18-11-6-3-7-12-18/h2-16,30H,1H3,(H,29,31)/b26-16+
InChIKeyGLKKKGCVBGIVLP-WGOQTCKBSA-N
MW424.46 g/mol
LogP4.29
Rot. Bonds6

About N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide (PubChem CID 135425007) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
PubChem CID135425007
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O
InChIInChI=1S/C25H20N4O3/c1-32-22-14-8-13-19(23(22)30)16-26-29-25(31)24-27-20(17-9-4-2-5-10-17)15-21(28-24)18-11-6-3-7-12-18/h2-16,30H,1H3,(H,29,31)/b26-16+
InChIKeyGLKKKGCVBGIVLP-WGOQTCKBSA-N
XLogP4.29
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide (CID 135425007) is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide is COc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide?
The InChIKey is GLKKKGCVBGIVLP-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-32-22-14-8-13-19(23(22)30)16-26-29-25(31)24-27-20(17-9-4-2-5-10-17)15-21(28-24)18-11-6-3-7-12-18/h2-16,30H,1H3,(H,29,31)/b26-16+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide?
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide is sourced from PubChem (CID 135425007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).