2-phenyl-2-pyrimidin-2-ylpropanenitrile

C13H11N3 — CID 54298201

IUPAC2-phenyl-2-pyrimidin-2-ylpropanenitrile
SMILESCC(C#N)(c1ccccc1)c1ncccn1
InChIInChI=1S/C13H11N3/c1-13(10-14,11-6-3-2-4-7-11)12-15-8-5-9-16-12/h2-9H,1H3
InChIKeySCGRTYVEIGYDIE-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.31
Rot. Bonds2

About 2-phenyl-2-pyrimidin-2-ylpropanenitrile

2-phenyl-2-pyrimidin-2-ylpropanenitrile (PubChem CID 54298201) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-phenyl-2-pyrimidin-2-ylpropanenitrile.

Molecular Properties

Compound Name2-phenyl-2-pyrimidin-2-ylpropanenitrile
PubChem CID54298201
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name2-phenyl-2-pyrimidin-2-ylpropanenitrile
SMILESCC(C#N)(c1ccccc1)c1ncccn1
InChIInChI=1S/C13H11N3/c1-13(10-14,11-6-3-2-4-7-11)12-15-8-5-9-16-12/h2-9H,1H3
InChIKeySCGRTYVEIGYDIE-UHFFFAOYSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-pyrimidin-2-ylpropanenitrile?
The IUPAC name of 2-phenyl-2-pyrimidin-2-ylpropanenitrile (CID 54298201) is 2-phenyl-2-pyrimidin-2-ylpropanenitrile.
What is the SMILES notation for 2-phenyl-2-pyrimidin-2-ylpropanenitrile?
The canonical SMILES for 2-phenyl-2-pyrimidin-2-ylpropanenitrile is CC(C#N)(c1ccccc1)c1ncccn1.
What is the InChIKey of 2-phenyl-2-pyrimidin-2-ylpropanenitrile?
The InChIKey is SCGRTYVEIGYDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-13(10-14,11-6-3-2-4-7-11)12-15-8-5-9-16-12/h2-9H,1H3.
What are the key properties of 2-phenyl-2-pyrimidin-2-ylpropanenitrile?
2-phenyl-2-pyrimidin-2-ylpropanenitrile has a molecular weight of 209.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-pyrimidin-2-ylpropanenitrile is sourced from PubChem (CID 54298201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).