7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one

C21H14BrN3O — CID 166443874

IUPAC7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one
SMILESO=c1cc(/C=C/c2ccccc2)n(-c2ncccn2)c2cc(Br)ccc12
InChIInChI=1S/C21H14BrN3O/c22-16-8-10-18-19(13-16)25(21-23-11-4-12-24-21)17(14-20(18)26)9-7-15-5-2-1-3-6-15/h1-14H/b9-7+
InChIKeyGPADECHCQUBNND-VQHVLOKHSA-N
MW404.27 g/mol
LogP4.71
Rot. Bonds3

About 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one

7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one (PubChem CID 166443874) has the molecular formula C21H14BrN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one.

Molecular Properties

Compound Name7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one
PubChem CID166443874
Molecular FormulaC21H14BrN3O
Molecular Weight404.27 g/mol
Exact Mass403.03
IUPAC Name7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one
SMILESO=c1cc(/C=C/c2ccccc2)n(-c2ncccn2)c2cc(Br)ccc12
InChIInChI=1S/C21H14BrN3O/c22-16-8-10-18-19(13-16)25(21-23-11-4-12-24-21)17(14-20(18)26)9-7-15-5-2-1-3-6-15/h1-14H/b9-7+
InChIKeyGPADECHCQUBNND-VQHVLOKHSA-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 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one?
The IUPAC name of 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one (CID 166443874) is 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one.
What is the SMILES notation for 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one?
The canonical SMILES for 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one is O=c1cc(/C=C/c2ccccc2)n(-c2ncccn2)c2cc(Br)ccc12.
What is the InChIKey of 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one?
The InChIKey is GPADECHCQUBNND-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H14BrN3O/c22-16-8-10-18-19(13-16)25(21-23-11-4-12-24-21)17(14-20(18)26)9-7-15-5-2-1-3-6-15/h1-14H/b9-7+.
What are the key properties of 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one?
7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-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 7-bromo-2-[(E)-2-phenylethenyl]-1-pyrimidin-2-ylquinolin-4-one is sourced from PubChem (CID 166443874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).