3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one

C27H21BrN6O2 — CID 135549743

IUPAC3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
SMILESC/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cn[nH]c1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C27H21BrN6O2/c1-18(19-7-3-2-4-8-19)33-36-17-25-31-24-10-6-5-9-23(24)27(35)34(25)30-16-21-15-29-32-26(21)20-11-13-22(28)14-12-20/h2-16H,17H2,1H3,(H,29,32)/b30-16+,33-18+
InChIKeyWCJIMCANXJYUPH-UHVKISGKSA-N
MW541.41 g/mol
LogP5.37
Rot. Bonds7

About 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one

3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one (PubChem CID 135549743) has the molecular formula C27H21BrN6O2 and a molecular weight of 541.41 g/mol. Its IUPAC name is 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
PubChem CID135549743
Molecular FormulaC27H21BrN6O2
Molecular Weight541.41 g/mol
Exact Mass540.09
IUPAC Name3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one
SMILESC/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cn[nH]c1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C27H21BrN6O2/c1-18(19-7-3-2-4-8-19)33-36-17-25-31-24-10-6-5-9-23(24)27(35)34(25)30-16-21-15-29-32-26(21)20-11-13-22(28)14-12-20/h2-16H,17H2,1H3,(H,29,32)/b30-16+,33-18+
InChIKeyWCJIMCANXJYUPH-UHVKISGKSA-N
XLogP5.37
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one with MolForge

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Related Compounds

2-(phenoxymethyl)-3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 1385382
2-methyl-3-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 136736737
3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135549874
3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135517049
3-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408324
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473
[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126141252
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693
6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126317825
2-ethyl-3-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 136721174
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 136877458

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The IUPAC name of 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one (CID 135549743) is 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one.
What is the SMILES notation for 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The canonical SMILES for 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one is C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cn[nH]c1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
The InChIKey is WCJIMCANXJYUPH-UHVKISGKSA-N. The full InChI is InChI=1S/C27H21BrN6O2/c1-18(19-7-3-2-4-8-19)33-36-17-25-31-24-10-6-5-9-23(24)27(35)34(25)30-16-21-15-29-32-26(21)20-11-13-22(28)14-12-20/h2-16H,17H2,1H3,(H,29,32)/b30-16+,33-18+.
What are the key properties of 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one?
3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one has a molecular weight of 541.41 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one is sourced from PubChem (CID 135549743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).