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

C19H15ClN4O — CID 135448620

IUPAC2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H15ClN4O/c1-24(2)15-6-3-12(4-7-15)9-13(11-21)18-22-17-8-5-14(20)10-16(17)19(25)23-18/h3-10H,1-2H3,(H,22,23,25)
InChIKeyFOBHFSZKVPSKCK-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.71
Rot. Bonds3

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

2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (PubChem CID 135448620) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
PubChem CID135448620
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H15ClN4O/c1-24(2)15-6-3-12(4-7-15)9-13(11-21)18-22-17-8-5-14(20)10-16(17)19(25)23-18/h3-10H,1-2H3,(H,22,23,25)
InChIKeyFOBHFSZKVPSKCK-UHFFFAOYSA-N
XLogP3.71
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.71
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

3-[4-(dimethylamino)phenyl]-2-(6-ethyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135424230
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135488659
6-chloro-2-[(Z)-1-chloro-2-[4-(diethylamino)phenyl]ethenyl]-3H-quinazolin-4-one
CID 135817927
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 135782554
(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
6-chloro-2-[(Z)-1-chloro-2-phenylethenyl]-3H-quinazolin-4-one
CID 135817921
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (CID 135448620) is 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is CN(C)c1ccc(C=C(C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The InChIKey is FOBHFSZKVPSKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-24(2)15-6-3-12(4-7-15)9-13(11-21)18-22-17-8-5-14(20)10-16(17)19(25)23-18/h3-10H,1-2H3,(H,22,23,25).
What are the key properties of 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile has a molecular weight of 350.81 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 135448620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).