(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile

C16H9BrN4O — CID 135782649

IUPAC(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccncc1)c1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C16H9BrN4O/c17-12-1-2-14-13(8-12)16(22)21-15(20-14)11(9-18)7-10-3-5-19-6-4-10/h1-8H,(H,20,21,22)/b11-7+
InChIKeyUSUSWYVFVFZWLT-YRNVUSSQSA-N
MW353.18 g/mol
LogP3.14
Rot. Bonds2

About (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile

(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile (PubChem CID 135782649) has the molecular formula C16H9BrN4O and a molecular weight of 353.18 g/mol. Its IUPAC name is (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
PubChem CID135782649
Molecular FormulaC16H9BrN4O
Molecular Weight353.18 g/mol
Exact Mass352.00
IUPAC Name(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccncc1)c1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C16H9BrN4O/c17-12-1-2-14-13(8-12)16(22)21-15(20-14)11(9-18)7-10-3-5-19-6-4-10/h1-8H,(H,20,21,22)/b11-7+
InChIKeyUSUSWYVFVFZWLT-YRNVUSSQSA-N
XLogP3.14
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 135413282
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 135448620
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 135519711
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 135782496
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135424230
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 135519723

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile (CID 135782649) is (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile is N#C/C(=C\c1ccncc1)c1nc2ccc(Br)cc2c(=O)[nH]1.
What is the InChIKey of (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile?
The InChIKey is USUSWYVFVFZWLT-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H9BrN4O/c17-12-1-2-14-13(8-12)16(22)21-15(20-14)11(9-18)7-10-3-5-19-6-4-10/h1-8H,(H,20,21,22)/b11-7+.
What are the key properties of (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile?
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile has a molecular weight of 353.18 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 135782649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).