4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile

C22H20N6O — CID 70782978

IUPAC4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2)C(=O)CN1Cc1cnc(-c2ccccn2)nc1
InChIInChI=1S/C22H20N6O/c1-16-13-28(19-7-5-17(10-23)6-8-19)21(29)15-27(16)14-18-11-25-22(26-12-18)20-4-2-3-9-24-20/h2-9,11-12,16H,13-15H2,1H3
InChIKeyGRYWDWHISCDTSY-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.65
Rot. Bonds4

About 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile

4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 70782978) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID70782978
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2)C(=O)CN1Cc1cnc(-c2ccccn2)nc1
InChIInChI=1S/C22H20N6O/c1-16-13-28(19-7-5-17(10-23)6-8-19)21(29)15-27(16)14-18-11-25-22(26-12-18)20-4-2-3-9-24-20/h2-9,11-12,16H,13-15H2,1H3
InChIKeyGRYWDWHISCDTSY-UHFFFAOYSA-N
XLogP2.65
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile (CID 70782978) is 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile is CC1CN(c2ccc(C#N)cc2)C(=O)CN1Cc1cnc(-c2ccccn2)nc1.
What is the InChIKey of 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is GRYWDWHISCDTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-16-13-28(19-7-5-17(10-23)6-8-19)21(29)15-27(16)14-18-11-25-22(26-12-18)20-4-2-3-9-24-20/h2-9,11-12,16H,13-15H2,1H3.
What are the key properties of 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile?
4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 70782978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).