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

C25H21BrN4O2 — CID 126299113

IUPAC6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESC#CCOc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C25H21BrN4O2/c1-5-12-32-22-9-7-21(8-10-22)29-16(2)13-19(17(29)3)15-27-30-18(4)28-24-11-6-20(26)14-23(24)25(30)31/h1,6-11,13-15H,12H2,2-4H3
InChIKeyIYPBTUMLIDHWAW-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.77
Rot. Bonds5

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

6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126299113) has the molecular formula C25H21BrN4O2 and a molecular weight of 489.37 g/mol. Its IUPAC name is 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126299113
Molecular FormulaC25H21BrN4O2
Molecular Weight489.37 g/mol
Exact Mass488.08
IUPAC Name6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESC#CCOc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C25H21BrN4O2/c1-5-12-32-22-9-7-21(8-10-22)29-16(2)13-19(17(29)3)15-27-30-18(4)28-24-11-6-20(26)14-23(24)25(30)31/h1,6-11,13-15H,12H2,2-4H3
InChIKeyIYPBTUMLIDHWAW-UHFFFAOYSA-N
XLogP4.77
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126287626
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-[[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-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126296368
6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126293560
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-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126292092
2-[4-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetonitrile
CID 126311430
6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126316175
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-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126329796
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126301805

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (CID 126299113) is 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is C#CCOc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1.
What is the InChIKey of 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is IYPBTUMLIDHWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2/c1-5-12-32-22-9-7-21(8-10-22)29-16(2)13-19(17(29)3)15-27-30-18(4)28-24-11-6-20(26)14-23(24)25(30)31/h1,6-11,13-15H,12H2,2-4H3.
What are the key properties of 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 489.37 g/mol, XLogP of 4.77, 5 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-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126299113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).