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

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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).