3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one

C21H14BrN3O — CID 18362982

IUPAC3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccccc1Br
InChIInChI=1S/C21H14BrN3O/c22-17-9-2-4-11-19(17)25-20(13-12-15-7-5-6-14-23-15)24-18-10-3-1-8-16(18)21(25)26/h1-14H/b13-12+
InChIKeyMYXRGDNTWDRXEF-OUKQBFOZSA-N
MW404.27 g/mol
LogP4.71
Rot. Bonds3

About 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one

3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one (PubChem CID 18362982) has the molecular formula C21H14BrN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
PubChem CID18362982
Molecular FormulaC21H14BrN3O
Molecular Weight404.27 g/mol
Exact Mass403.03
IUPAC Name3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccccc1Br
InChIInChI=1S/C21H14BrN3O/c22-17-9-2-4-11-19(17)25-20(13-12-15-7-5-6-14-23-15)24-18-10-3-1-8-16(18)21(25)26/h1-14H/b13-12+
InChIKeyMYXRGDNTWDRXEF-OUKQBFOZSA-N
XLogP4.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one (CID 18362982) is 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The InChIKey is MYXRGDNTWDRXEF-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H14BrN3O/c22-17-9-2-4-11-19(17)25-20(13-12-15-7-5-6-14-23-15)24-18-10-3-1-8-16(18)21(25)26/h1-14H/b13-12+.
What are the key properties of 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one has a molecular weight of 404.27 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one is sourced from PubChem (CID 18362982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).