3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile

C18H18N4O — CID 94178554

IUPAC3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile
SMILESCN(CCC#N)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C18H18N4O/c1-22(12-4-11-19)14-9-7-13(8-10-14)17-20-16-6-3-2-5-15(16)18(23)21-17/h2-3,5-10,17,20H,4,12H2,1H3,(H,21,23)/t17-/m1/s1
InChIKeyZQVDVRBWBKDDOP-QGZVFWFLSA-N
MW306.37 g/mol
LogP2.89
Rot. Bonds4

About 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile

3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile (PubChem CID 94178554) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile
PubChem CID94178554
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile
SMILESCN(CCC#N)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C18H18N4O/c1-22(12-4-11-19)14-9-7-13(8-10-14)17-20-16-6-3-2-5-15(16)18(23)21-17/h2-3,5-10,17,20H,4,12H2,1H3,(H,21,23)/t17-/m1/s1
InChIKeyZQVDVRBWBKDDOP-QGZVFWFLSA-N
XLogP2.89
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[N-methyl-4-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)anilino]propanenitrile
CID 47006447
3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile
CID 134118093
3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile
CID 9007573
(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 34364364
3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile
CID 121224563
4-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)benzaldehyde
CID 57333053
3-[(2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
CID 43586421
2-[4-(trifluoromethylsulfanyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 42926555
ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2369579
(2S)-2-[2-chloro-4-(dimethylamino)phenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 6924605
4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585235
2-[4-(dimethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
CID 139234706

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile (CID 94178554) is 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile is CN(CCC#N)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1.
What is the InChIKey of 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile?
The InChIKey is ZQVDVRBWBKDDOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N4O/c1-22(12-4-11-19)14-9-7-13(8-10-14)17-20-16-6-3-2-5-15(16)18(23)21-17/h2-3,5-10,17,20H,4,12H2,1H3,(H,21,23)/t17-/m1/s1.
What are the key properties of 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile?
3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile has a molecular weight of 306.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile is sourced from PubChem (CID 94178554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).