3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C21H20N4O — CID 135424230

IUPAC3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCCc1ccc2nc(C(C#N)=Cc3ccc(N(C)C)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C21H20N4O/c1-4-14-7-10-19-18(12-14)21(26)24-20(23-19)16(13-22)11-15-5-8-17(9-6-15)25(2)3/h5-12H,4H2,1-3H3,(H,23,24,26)
InChIKeyPYAHAZJIYWJSJI-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.62
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135424230) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135424230
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCCc1ccc2nc(C(C#N)=Cc3ccc(N(C)C)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C21H20N4O/c1-4-14-7-10-19-18(12-14)21(26)24-20(23-19)16(13-22)11-15-5-8-17(9-6-15)25(2)3/h5-12H,4H2,1-3H3,(H,23,24,26)
InChIKeyPYAHAZJIYWJSJI-UHFFFAOYSA-N
XLogP3.62
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 135448620
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 135782649
2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 135519723
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 135520895
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 135520887
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135424230) is 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is CCc1ccc2nc(C(C#N)=Cc3ccc(N(C)C)cc3)[nH]c(=O)c2c1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is PYAHAZJIYWJSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-4-14-7-10-19-18(12-14)21(26)24-20(23-19)16(13-22)11-15-5-8-17(9-6-15)25(2)3/h5-12H,4H2,1-3H3,(H,23,24,26).
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 344.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135424230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).