6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C27H29BrN4O — CID 126333704

IUPAC6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C)c2C)c1C
InChIInChI=1S/C27H29BrN4O/c1-6-7-11-26-30-24-13-12-22(28)15-23(24)27(33)32(26)29-16-21-14-18(3)31(20(21)5)25-10-8-9-17(2)19(25)4/h8-10,12-16H,6-7,11H2,1-5H3
InChIKeyVAUNZXWKTGBYAP-UHFFFAOYSA-N
MW505.46 g/mol
LogP6.41
Rot. Bonds6

About 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126333704) has the molecular formula C27H29BrN4O and a molecular weight of 505.46 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126333704
Molecular FormulaC27H29BrN4O
Molecular Weight505.46 g/mol
Exact Mass504.15
IUPAC Name6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C)c2C)c1C
InChIInChI=1S/C27H29BrN4O/c1-6-7-11-26-30-24-13-12-22(28)15-23(24)27(33)32(26)29-16-21-14-18(3)31(20(21)5)25-10-8-9-17(2)19(25)4/h8-10,12-16H,6-7,11H2,1-5H3
InChIKeyVAUNZXWKTGBYAP-UHFFFAOYSA-N
XLogP6.41
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126330132
6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126322443
6-bromo-2-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126330407
6-bromo-2-butyl-3-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126333997
6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126306877
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126325537
6-bromo-2-butyl-3-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323198
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 126334190
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126336581
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126315718

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126333704) is 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C)c2C)c1C.
What is the InChIKey of 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is VAUNZXWKTGBYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O/c1-6-7-11-26-30-24-13-12-22(28)15-23(24)27(33)32(26)29-16-21-14-18(3)31(20(21)5)25-10-8-9-17(2)19(25)4/h8-10,12-16H,6-7,11H2,1-5H3.
What are the key properties of 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 505.46 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126333704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).