6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

C25H22Br2N4O — CID 126323913

IUPAC6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1cccc(Br)c1
InChIInChI=1S/C25H22Br2N4O/c26-18-8-4-9-20(14-18)30-13-5-10-21(30)16-28-31-24(17-6-2-1-3-7-17)29-23-12-11-19(27)15-22(23)25(31)32/h4-5,8-17H,1-3,6-7H2
InChIKeySEXINKLHKLVEKU-UHFFFAOYSA-N
MW554.29 g/mol
LogP6.64
Rot. Bonds4

About 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126323913) has the molecular formula C25H22Br2N4O and a molecular weight of 554.29 g/mol. Its IUPAC name is 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126323913
Molecular FormulaC25H22Br2N4O
Molecular Weight554.29 g/mol
Exact Mass552.02
IUPAC Name6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1cccc(Br)c1
InChIInChI=1S/C25H22Br2N4O/c26-18-8-4-9-20(14-18)30-13-5-10-21(30)16-28-31-24(17-6-2-1-3-7-17)29-23-12-11-19(27)15-22(23)25(31)32/h4-5,8-17H,1-3,6-7H2
InChIKeySEXINKLHKLVEKU-UHFFFAOYSA-N
XLogP6.64
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.29
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one
CID 126298872
2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
CID 126296490
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126323393
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137160443
6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323988
6-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137160399
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
6-bromo-2-cyclohexyl-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 126316882
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126326024

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126323913) is 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1cccc(Br)c1.
What is the InChIKey of 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is SEXINKLHKLVEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2N4O/c26-18-8-4-9-20(14-18)30-13-5-10-21(30)16-28-31-24(17-6-2-1-3-7-17)29-23-12-11-19(27)15-22(23)25(31)32/h4-5,8-17H,1-3,6-7H2.
What are the key properties of 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 554.29 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126323913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).