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

C19H16N4O — CID 135419124

IUPAC(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H16N4O/c1-23(2)15-9-7-13(8-10-15)11-14(12-20)18-21-17-6-4-3-5-16(17)19(24)22-18/h3-11H,1-2H3,(H,21,22,24)/b14-11+
InChIKeyCUUQXRFFSDGPLG-SDNWHVSQSA-N
MW316.36 g/mol
LogP3.05
Rot. Bonds3

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

(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135419124) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135419124
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H16N4O/c1-23(2)15-9-7-13(8-10-15)11-14(12-20)18-21-17-6-4-3-5-16(17)19(24)22-18/h3-11H,1-2H3,(H,21,22,24)/b14-11+
InChIKeyCUUQXRFFSDGPLG-SDNWHVSQSA-N
XLogP3.05
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.05
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

Methaqualone
CID 6292
3-(2,4-dimethylphenyl)-2-methylquinazolin-4(3H)-one
CID 63382
4(3H)-Quinazolinone, 2-methyl-3-(2-methylphenyl)-, hydrochloride (1:1)
CID 63196
3-(2-Ethylphenyl)-2-methyl-4(3H)-quinazolinone
CID 23914
2-Phenyl-4(3H)-Quinazolinone
CID 135400456
ME0328
CID 135566764
3-phenyl-3H-quinazolin-4-one
CID 785275
Arborine
CID 63123
Glycosminine
CID 135426527
2-(4-Aminophenyl)-3,4-Dihydroquinazolin-4-One
CID 135416131
2-(4-Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One
CID 135443955
2-(4-Methylphenyl)quinazolin-4(3H)-one
CID 135452109

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135419124) is (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is CN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is CUUQXRFFSDGPLG-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H16N4O/c1-23(2)15-9-7-13(8-10-15)11-14(12-20)18-21-17-6-4-3-5-16(17)19(24)22-18/h3-11H,1-2H3,(H,21,22,24)/b14-11+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 316.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135419124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).