2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile

C21H12BrN3O2 — CID 135413282

IUPAC2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccccc2)o1)c1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C21H12BrN3O2/c22-15-6-8-18-17(11-15)21(26)25-20(24-18)14(12-23)10-16-7-9-19(27-16)13-4-2-1-3-5-13/h1-11H,(H,24,25,26)
InChIKeyRLJPRGMHYMEETN-UHFFFAOYSA-N
MW418.25 g/mol
LogP5.01
Rot. Bonds3

About 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile

2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile (PubChem CID 135413282) has the molecular formula C21H12BrN3O2 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
PubChem CID135413282
Molecular FormulaC21H12BrN3O2
Molecular Weight418.25 g/mol
Exact Mass417.01
IUPAC Name2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccccc2)o1)c1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C21H12BrN3O2/c22-15-6-8-18-17(11-15)21(26)25-20(24-18)14(12-23)10-16-7-9-19(27-16)13-4-2-1-3-5-13/h1-11H,(H,24,25,26)
InChIKeyRLJPRGMHYMEETN-UHFFFAOYSA-N
XLogP5.01
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.25
LogP ≤ 55.01
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

(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 135782496
2-(7-methyl-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 135413284
3-[5-(4-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525960
3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135399275
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135782248
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 135782649
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 135782554
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 2922185
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile (CID 135413282) is 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccccc2)o1)c1nc2ccc(Br)cc2c(=O)[nH]1.
What is the InChIKey of 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The InChIKey is RLJPRGMHYMEETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3O2/c22-15-6-8-18-17(11-15)21(26)25-20(24-18)14(12-23)10-16-7-9-19(27-16)13-4-2-1-3-5-13/h1-11H,(H,24,25,26).
What are the key properties of 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile has a molecular weight of 418.25 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135413282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).