4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile

C18H21N5 — CID 67144871

IUPAC4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile
SMILESCC(C)N1CCN(c2ncncc2-c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H21N5/c1-14(2)22-7-9-23(10-8-22)18-17(12-20-13-21-18)16-5-3-15(11-19)4-6-16/h3-6,12-14H,7-10H2,1-2H3
InChIKeyMDPKQPJNKLJPFS-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.55
Rot. Bonds3

About 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile

4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile (PubChem CID 67144871) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile
PubChem CID67144871
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile
SMILESCC(C)N1CCN(c2ncncc2-c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H21N5/c1-14(2)22-7-9-23(10-8-22)18-17(12-20-13-21-18)16-5-3-15(11-19)4-6-16/h3-6,12-14H,7-10H2,1-2H3
InChIKeyMDPKQPJNKLJPFS-UHFFFAOYSA-N
XLogP2.55
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile (CID 67144871) is 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile is CC(C)N1CCN(c2ncncc2-c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile?
The InChIKey is MDPKQPJNKLJPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-14(2)22-7-9-23(10-8-22)18-17(12-20-13-21-18)16-5-3-15(11-19)4-6-16/h3-6,12-14H,7-10H2,1-2H3.
What are the key properties of 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile?
4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 67144871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).