5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile

C20H23N5O — CID 139547660

IUPAC5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile
SMILESCC(C)c1ccc(CC(=O)N2CCN(c3cnc(C#N)nc3)CC2)cc1
InChIInChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)11-20(26)25-9-7-24(8-10-25)18-13-22-19(12-21)23-14-18/h3-6,13-15H,7-11H2,1-2H3
InChIKeyWVNLAQKHOHQTMB-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.36
Rot. Bonds4

About 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile

5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 139547660) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile
PubChem CID139547660
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile
SMILESCC(C)c1ccc(CC(=O)N2CCN(c3cnc(C#N)nc3)CC2)cc1
InChIInChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)11-20(26)25-9-7-24(8-10-25)18-13-22-19(12-21)23-14-18/h3-6,13-15H,7-11H2,1-2H3
InChIKeyWVNLAQKHOHQTMB-UHFFFAOYSA-N
XLogP2.36
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile (CID 139547660) is 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile is CC(C)c1ccc(CC(=O)N2CCN(c3cnc(C#N)nc3)CC2)cc1.
What is the InChIKey of 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is WVNLAQKHOHQTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)11-20(26)25-9-7-24(8-10-25)18-13-22-19(12-21)23-14-18/h3-6,13-15H,7-11H2,1-2H3.
What are the key properties of 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile?
5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 139547660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).