3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile

C25H24N4O2 — CID 9007573

IUPAC3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile
SMILESCOc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C25H24N4O2/c1-28(17-7-16-26)19-14-12-18(13-15-19)24-27-21-9-4-3-8-20(21)25(30)29(24)22-10-5-6-11-23(22)31-2/h3-6,8-15,24,27H,7,17H2,1-2H3/t24-/m0/s1
InChIKeyYMCVUFPMOWIWDG-DEOSSOPVSA-N
MW412.49 g/mol
LogP4.82
Rot. Bonds6

About 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile

3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile (PubChem CID 9007573) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile
PubChem CID9007573
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile
SMILESCOc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C25H24N4O2/c1-28(17-7-16-26)19-14-12-18(13-15-19)24-27-21-9-4-3-8-20(21)25(30)29(24)22-10-5-6-11-23(22)31-2/h3-6,8-15,24,27H,7,17H2,1-2H3/t24-/m0/s1
InChIKeyYMCVUFPMOWIWDG-DEOSSOPVSA-N
XLogP4.82
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007508
(2R)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006514
N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide
CID 2174419
(2R)-2-(3-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007456
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513
2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9328285
3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile
CID 94178554
3-[N-methyl-4-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)anilino]propanenitrile
CID 47006447
2-(3-ethoxy-4-hydroxyphenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 658545
2-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetonitrile
CID 9007360
(2S)-3-(2-methoxyphenyl)-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007459

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile (CID 9007573) is 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile is COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)CCC#N)cc1.
What is the InChIKey of 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile?
The InChIKey is YMCVUFPMOWIWDG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-28(17-7-16-26)19-14-12-18(13-15-19)24-27-21-9-4-3-8-20(21)25(30)29(24)22-10-5-6-11-23(22)31-2/h3-6,8-15,24,27H,7,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile?
3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile has a molecular weight of 412.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 9007573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).