2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile

C18H21N5O — CID 136574461

IUPAC2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile
SMILESCc1cnc(N2CCN(CCOc3ccccc3C#N)CC2)nc1
InChIInChI=1S/C18H21N5O/c1-15-13-20-18(21-14-15)23-8-6-22(7-9-23)10-11-24-17-5-3-2-4-16(17)12-19/h2-5,13-14H,6-11H2,1H3
InChIKeyJELAUNMNHMLCLI-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.86
Rot. Bonds5

About 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile

2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 136574461) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile
PubChem CID136574461
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile
SMILESCc1cnc(N2CCN(CCOc3ccccc3C#N)CC2)nc1
InChIInChI=1S/C18H21N5O/c1-15-13-20-18(21-14-15)23-8-6-22(7-9-23)10-11-24-17-5-3-2-4-16(17)12-19/h2-5,13-14H,6-11H2,1H3
InChIKeyJELAUNMNHMLCLI-UHFFFAOYSA-N
XLogP1.86
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
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2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
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2-[2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethoxy]benzonitrile
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2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
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2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 35957748
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436
2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile
CID 107392613
1-[2-(2-cyanophenoxy)ethyl]piperidine-4-carboxamide
CID 43288683
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
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2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile (CID 136574461) is 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile is Cc1cnc(N2CCN(CCOc3ccccc3C#N)CC2)nc1.
What is the InChIKey of 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is JELAUNMNHMLCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-15-13-20-18(21-14-15)23-8-6-22(7-9-23)10-11-24-17-5-3-2-4-16(17)12-19/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile?
2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 136574461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).