6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one

C22H16BrN3O — CID 18363002

IUPAC6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(/C=C/c2ccccn2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H16BrN3O/c1-15-6-2-3-8-20(15)26-21(12-10-17-7-4-5-13-24-17)25-19-11-9-16(23)14-18(19)22(26)27/h2-14H,1H3/b12-10+
InChIKeyQFVFAHJKKIFQCQ-ZRDIBKRKSA-N
MW418.29 g/mol
LogP5.02
Rot. Bonds3

About 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one

6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one (PubChem CID 18363002) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
PubChem CID18363002
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC Name6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(/C=C/c2ccccn2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H16BrN3O/c1-15-6-2-3-8-20(15)26-21(12-10-17-7-4-5-13-24-17)25-19-11-9-16(23)14-18(19)22(26)27/h2-14H,1H3/b12-10+
InChIKeyQFVFAHJKKIFQCQ-ZRDIBKRKSA-N
XLogP5.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one (CID 18363002) is 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one is Cc1ccccc1-n1c(/C=C/c2ccccn2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
The InChIKey is QFVFAHJKKIFQCQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H16BrN3O/c1-15-6-2-3-8-20(15)26-21(12-10-17-7-4-5-13-24-17)25-19-11-9-16(23)14-18(19)22(26)27/h2-14H,1H3/b12-10+.
What are the key properties of 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one?
6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one has a molecular weight of 418.29 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methylphenyl)-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one is sourced from PubChem (CID 18363002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).