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

C26H23BrN4O2 — CID 126287626

IUPAC6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
SMILESC#CCOc1ccc(-n2c(C)cc(C=Nn3c(CC)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C26H23BrN4O2/c1-5-13-33-22-10-8-21(9-11-22)30-17(3)14-19(18(30)4)16-28-31-25(6-2)29-24-12-7-20(27)15-23(24)26(31)32/h1,7-12,14-16H,6,13H2,2-4H3
InChIKeyMMNXOJDISCQBFV-UHFFFAOYSA-N
MW503.40 g/mol
LogP5.02
Rot. Bonds6

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

6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126287626) has the molecular formula C26H23BrN4O2 and a molecular weight of 503.40 g/mol. Its IUPAC name is 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126287626
Molecular FormulaC26H23BrN4O2
Molecular Weight503.40 g/mol
Exact Mass502.10
IUPAC Name6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
SMILESC#CCOc1ccc(-n2c(C)cc(C=Nn3c(CC)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C26H23BrN4O2/c1-5-13-33-22-10-8-21(9-11-22)30-17(3)14-19(18(30)4)16-28-31-25(6-2)29-24-12-7-20(27)15-23(24)26(31)32/h1,7-12,14-16H,6,13H2,2-4H3
InChIKeyMMNXOJDISCQBFV-UHFFFAOYSA-N
XLogP5.02
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 55.02
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-methylquinazolin-4-one
CID 126299113
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126301805
2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126284405
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
2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126305344
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-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126309106
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-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126325537
6-bromo-2-butyl-3-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323198
6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126293560

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-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one (CID 126287626) is 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one is C#CCOc1ccc(-n2c(C)cc(C=Nn3c(CC)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-ethylquinazolin-4-one?
The InChIKey is MMNXOJDISCQBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O2/c1-5-13-33-22-10-8-21(9-11-22)30-17(3)14-19(18(30)4)16-28-31-25(6-2)29-24-12-7-20(27)15-23(24)26(31)32/h1,7-12,14-16H,6,13H2,2-4H3.
What are the key properties of 6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 503.40 g/mol, XLogP of 5.02, 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-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126287626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).