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

C20H20N4O2 — CID 94215842

IUPAC(2R)-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-/m0/s1
InChIKeyAROKNDZMADXKTC-KRWDZBQOSA-N
MW348.41 g/mol
LogP2.71
Rot. Bonds5

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

(2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile (PubChem CID 94215842) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
PubChem CID94215842
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(2R)-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-/m0/s1
InChIKeyAROKNDZMADXKTC-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile?
The IUPAC name of (2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile (CID 94215842) is (2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile.
What is the SMILES notation for (2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile?
The canonical SMILES for (2R)-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 (2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile?
The InChIKey is AROKNDZMADXKTC-KRWDZBQOSA-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-/m0/s1.
What are the key properties of (2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile?
(2R)-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 (2R)-2-(2,6-dimethylpyrimidin-4-yl)-3-oxo-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propanenitrile is sourced from PubChem (CID 94215842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).