(2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile

C20H20N4O2 — CID 94215841

IUPAC(2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
SMILESCc1cc([C@@H](C#N)C(=O)c2ccc(CN3CCCC3=O)cc2)nc(C)n1
InChIInChI=1S/C20H20N4O2/c1-13-10-18(23-14(2)22-13)17(11-21)20(26)16-7-5-15(6-8-16)12-24-9-3-4-19(24)25/h5-8,10,17H,3-4,9,12H2,1-2H3/t17-/m1/s1
InChIKeyAROKNDZMADXKTC-QGZVFWFLSA-N
MW348.41 g/mol
LogP2.71
Rot. Bonds5

About (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile

(2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile (PubChem CID 94215841) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
PubChem CID94215841
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
SMILESCc1cc([C@@H](C#N)C(=O)c2ccc(CN3CCCC3=O)cc2)nc(C)n1
InChIInChI=1S/C20H20N4O2/c1-13-10-18(23-14(2)22-13)17(11-21)20(26)16-7-5-15(6-8-16)12-24-9-3-4-19(24)25/h5-8,10,17H,3-4,9,12H2,1-2H3/t17-/m1/s1
InChIKeyAROKNDZMADXKTC-QGZVFWFLSA-N
XLogP2.71
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
CID 94215842
N,N-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94870727
N-(4-methoxyphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 25482305
2-methyl-3-[4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
CID 120541421
N-methylsulfonyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 47232606
2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enylideneamino]prop-2-enenitrile
CID 139381923
3,4-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 96545359
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-propan-2-ylphenyl)benzamide
CID 8732907
4-[(2-oxopyrrolidin-1-yl)methyl]-N-propylbenzamide
CID 32745199
1-[[4-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 32759097
(2S)-4-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]pentanoic acid
CID 119362065
N-(4-methyl-3-sulfamoylphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 27708025

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile?
The IUPAC name of (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile (CID 94215841) is (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile.
What is the SMILES notation for (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile?
The canonical SMILES for (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile is Cc1cc([C@@H](C#N)C(=O)c2ccc(CN3CCCC3=O)cc2)nc(C)n1.
What is the InChIKey of (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile?
The InChIKey is AROKNDZMADXKTC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-10-18(23-14(2)22-13)17(11-21)20(26)16-7-5-15(6-8-16)12-24-9-3-4-19(24)25/h5-8,10,17H,3-4,9,12H2,1-2H3/t17-/m1/s1.
What are the key properties of (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile?
(2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile has a molecular weight of 348.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile is sourced from PubChem (CID 94215841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).