6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C20H16BrN3O2 — CID 126309106

IUPAC6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H16BrN3O2/c1-3-11-26-18-8-6-5-7-14(18)13-22-24-19(4-2)23-17-10-9-15(21)12-16(17)20(24)25/h1,5-10,12-13H,4,11H2,2H3
InChIKeyHLLLOJJRBCWRSE-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.62
Rot. Bonds5

About 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126309106) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126309106
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H16BrN3O2/c1-3-11-26-18-8-6-5-7-14(18)13-22-24-19(4-2)23-17-10-9-15(21)12-16(17)20(24)25/h1,5-10,12-13H,4,11H2,2H3
InChIKeyHLLLOJJRBCWRSE-UHFFFAOYSA-N
XLogP3.62
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126297062
6-bromo-2-ethyl-3-[(2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306350
6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126291094
6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126310883
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126300210
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291059
6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126287626
6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316195
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126311373
6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126334010
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126294267
6-bromo-2-ethyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126287558

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126309106) is 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1ccccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is HLLLOJJRBCWRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-3-11-26-18-8-6-5-7-14(18)13-22-24-19(4-2)23-17-10-9-15(21)12-16(17)20(24)25/h1,5-10,12-13H,4,11H2,2H3.
What are the key properties of 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 410.27 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126309106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).