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

C24H23BrN4O — CID 126293560

IUPAC6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C24H23BrN4O/c1-5-18-6-9-21(10-7-18)28-15(2)12-19(16(28)3)14-26-29-17(4)27-23-11-8-20(25)13-22(23)24(29)30/h6-14H,5H2,1-4H3
InChIKeyUVMLIAJOKBCKBO-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.32
Rot. Bonds4

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

6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126293560) has the molecular formula C24H23BrN4O and a molecular weight of 463.38 g/mol. Its IUPAC name is 6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126293560
Molecular FormulaC24H23BrN4O
Molecular Weight463.38 g/mol
Exact Mass462.11
IUPAC Name6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C24H23BrN4O/c1-5-18-6-9-21(10-7-18)28-15(2)12-19(16(28)3)14-26-29-17(4)27-23-11-8-20(25)13-22(23)24(29)30/h6-14H,5H2,1-4H3
InChIKeyUVMLIAJOKBCKBO-UHFFFAOYSA-N
XLogP5.32
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.32
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-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126292092
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126296368
2-[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetic acid
CID 126304521
6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126299113
6-bromo-3-[[1-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126297680
6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126291584
3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
CID 126297981
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126301805
6-bromo-3-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126333494
6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330245
6-bromo-3-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126329796
4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126332750

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (CID 126293560) is 6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is CCc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1.
What is the InChIKey of 6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is UVMLIAJOKBCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O/c1-5-18-6-9-21(10-7-18)28-15(2)12-19(16(28)3)14-26-29-17(4)27-23-11-8-20(25)13-22(23)24(29)30/h6-14H,5H2,1-4H3.
What are the key properties of 6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 463.38 g/mol, XLogP of 5.32, 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-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126293560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).