2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile

C14H16N6 — CID 116976372

IUPAC2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ncc(-c3cc[nH]c3)cn2)CC1
InChIInChI=1S/C14H16N6/c15-2-4-19-5-7-20(8-6-19)14-17-10-13(11-18-14)12-1-3-16-9-12/h1,3,9-11,16H,4-8H2
InChIKeyJPNGOTWVPGOQBX-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.12
Rot. Bonds3

About 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile

2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile (PubChem CID 116976372) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile
PubChem CID116976372
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ncc(-c3cc[nH]c3)cn2)CC1
InChIInChI=1S/C14H16N6/c15-2-4-19-5-7-20(8-6-19)14-17-10-13(11-18-14)12-1-3-16-9-12/h1,3,9-11,16H,4-8H2
InChIKeyJPNGOTWVPGOQBX-UHFFFAOYSA-N
XLogP1.12
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile (CID 116976372) is 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile is N#CCN1CCN(c2ncc(-c3cc[nH]c3)cn2)CC1.
What is the InChIKey of 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile?
The InChIKey is JPNGOTWVPGOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c15-2-4-19-5-7-20(8-6-19)14-17-10-13(11-18-14)12-1-3-16-9-12/h1,3,9-11,16H,4-8H2.
What are the key properties of 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile?
2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 116976372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).