2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one

C26H21N5O3 — CID 136624325

IUPAC2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C26H21N5O3/c1-17-22(26(33)30(29-17)19-8-4-3-5-9-19)16-27-31-24(18-12-14-20(34-2)15-13-18)28-23-11-7-6-10-21(23)25(31)32/h3-16,29H,1-2H3
InChIKeySVWSNYFAWAVMHW-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.74
Rot. Bonds5

About 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one

2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one (PubChem CID 136624325) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
PubChem CID136624325
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C26H21N5O3/c1-17-22(26(33)30(29-17)19-8-4-3-5-9-19)16-27-31-24(18-12-14-20(34-2)15-13-18)28-23-11-7-6-10-21(23)25(31)32/h3-16,29H,1-2H3
InChIKeySVWSNYFAWAVMHW-UHFFFAOYSA-N
XLogP3.74
TPSA94.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 136621912
3-(furan-3-ylmethylideneamino)-2-phenylquinazolin-4-one;3-[(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 67601435
5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one
CID 136689056
3-[3-(4-methoxyphenyl)prop-2-enylideneamino]-2-phenylquinazolin-4-one
CID 4611421
[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126405316
2-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 1049564
2-(3,4-dimethoxyphenyl)-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 6859761
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-one
CID 137283573
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164
2-phenyl-3-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 71566728
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one (CID 136624325) is 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one?
The InChIKey is SVWSNYFAWAVMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-17-22(26(33)30(29-17)19-8-4-3-5-9-19)16-27-31-24(18-12-14-20(34-2)15-13-18)28-23-11-7-6-10-21(23)25(31)32/h3-16,29H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one?
2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one has a molecular weight of 451.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 136624325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).