6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one

C25H25BrN4O — CID 126291584

IUPAC6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1cc(C)c(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c(C)c1
InChIInChI=1S/C25H25BrN4O/c1-14-9-15(2)24(16(3)10-14)29-17(4)11-20(18(29)5)13-27-30-19(6)28-23-8-7-21(26)12-22(23)25(30)31/h7-13H,1-6H3
InChIKeyNROCLCDUXVFQTR-UHFFFAOYSA-N
MW477.41 g/mol
LogP5.68
Rot. Bonds3

About 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126291584) has the molecular formula C25H25BrN4O and a molecular weight of 477.41 g/mol. Its IUPAC name is 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126291584
Molecular FormulaC25H25BrN4O
Molecular Weight477.41 g/mol
Exact Mass476.12
IUPAC Name6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1cc(C)c(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c(C)c1
InChIInChI=1S/C25H25BrN4O/c1-14-9-15(2)24(16(3)10-14)29-17(4)11-20(18(29)5)13-27-30-19(6)28-23-8-7-21(26)12-22(23)25(30)31/h7-13H,1-6H3
InChIKeyNROCLCDUXVFQTR-UHFFFAOYSA-N
XLogP5.68
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 55.68
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-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126293560
3-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126291756
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
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126315718
6-bromo-3-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-methylquinazolin-4-one
CID 126299082
2-[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetic acid
CID 126304521
6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323988
6-bromo-2-methyl-3-[(3-methylfuran-2-yl)methylideneamino]quinazolin-4-one
CID 126308490
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-[(4-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126307039

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (CID 126291584) is 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is Cc1cc(C)c(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c(C)c1.
What is the InChIKey of 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is NROCLCDUXVFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O/c1-14-9-15(2)24(16(3)10-14)29-17(4)11-20(18(29)5)13-27-30-19(6)28-23-8-7-21(26)12-22(23)25(30)31/h7-13H,1-6H3.
What are the key properties of 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 477.41 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126291584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).