6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one

C24H22Br2N4O — CID 126330132

IUPAC6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2Br)c1C
InChIInChI=1S/C24H22Br2N4O/c1-4-7-23-28-21-11-10-18(25)13-19(21)24(31)30(23)27-14-17-12-15(2)29(16(17)3)22-9-6-5-8-20(22)26/h5-6,8-14H,4,7H2,1-3H3
InChIKeyQNFXXKJHFMDQDL-UHFFFAOYSA-N
MW542.28 g/mol
LogP6.16
Rot. Bonds5

About 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126330132) has the molecular formula C24H22Br2N4O and a molecular weight of 542.28 g/mol. Its IUPAC name is 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126330132
Molecular FormulaC24H22Br2N4O
Molecular Weight542.28 g/mol
Exact Mass540.02
IUPAC Name6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2Br)c1C
InChIInChI=1S/C24H22Br2N4O/c1-4-7-23-28-21-11-10-18(25)13-19(21)24(31)30(23)27-14-17-12-15(2)29(16(17)3)22-9-6-5-8-20(22)26/h5-6,8-14H,4,7H2,1-3H3
InChIKeyQNFXXKJHFMDQDL-UHFFFAOYSA-N
XLogP6.16
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.28
LogP ≤ 56.16
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-2-butyl-3-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126333704
6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126306877
6-bromo-2-butyl-3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126322443
6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126316175
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-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126333494
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-2-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126330407
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-3-[(5-methylthiophen-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126319220
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126318328
6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126317559

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one (CID 126330132) is 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccc2Br)c1C.
What is the InChIKey of 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is QNFXXKJHFMDQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N4O/c1-4-7-23-28-21-11-10-18(25)13-19(21)24(31)30(23)27-14-17-12-15(2)29(16(17)3)22-9-6-5-8-20(22)26/h5-6,8-14H,4,7H2,1-3H3.
What are the key properties of 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 542.28 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126330132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).