6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one

C26H27BrN4O2 — CID 126301805

IUPAC6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OC(C)C)cc2)c1C
InChIInChI=1S/C26H27BrN4O2/c1-6-25-29-24-12-7-20(27)14-23(24)26(32)31(25)28-15-19-13-17(4)30(18(19)5)21-8-10-22(11-9-21)33-16(2)3/h7-16H,6H2,1-5H3
InChIKeyFNSLWAWVPFUVPJ-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.80
Rot. Bonds6

About 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126301805) has the molecular formula C26H27BrN4O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126301805
Molecular FormulaC26H27BrN4O2
Molecular Weight507.43 g/mol
Exact Mass506.13
IUPAC Name6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OC(C)C)cc2)c1C
InChIInChI=1S/C26H27BrN4O2/c1-6-25-29-24-12-7-20(27)14-23(24)26(32)31(25)28-15-19-13-17(4)30(18(19)5)21-8-10-22(11-9-21)33-16(2)3/h7-16H,6H2,1-5H3
InChIKeyFNSLWAWVPFUVPJ-UHFFFAOYSA-N
XLogP5.80
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126296368
6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126287626
6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126316175
6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one
CID 126304155
2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126284405
(2S)-2-[4-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoic acid
CID 126313789
6-bromo-3-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126333494
2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126305344
6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126293560
6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126298654
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
2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile
CID 126311430

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one (CID 126301805) is 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OC(C)C)cc2)c1C.
What is the InChIKey of 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is FNSLWAWVPFUVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O2/c1-6-25-29-24-12-7-20(27)14-23(24)26(32)31(25)28-15-19-13-17(4)30(18(19)5)21-8-10-22(11-9-21)33-16(2)3/h7-16H,6H2,1-5H3.
What are the key properties of 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 507.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126301805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).