2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile

C14H13N3 — CID 116833422

IUPAC2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile
SMILESCCc1ccc(C(C#N)c2ncccn2)cc1
InChIInChI=1S/C14H13N3/c1-2-11-4-6-12(7-5-11)13(10-15)14-16-8-3-9-17-14/h3-9,13H,2H2,1H3
InChIKeyCOVNZGZNGGSDOB-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.69
Rot. Bonds3

About 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile

2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile (PubChem CID 116833422) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile
PubChem CID116833422
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile
SMILESCCc1ccc(C(C#N)c2ncccn2)cc1
InChIInChI=1S/C14H13N3/c1-2-11-4-6-12(7-5-11)13(10-15)14-16-8-3-9-17-14/h3-9,13H,2H2,1H3
InChIKeyCOVNZGZNGGSDOB-UHFFFAOYSA-N
XLogP2.69
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-2-pyrimidin-2-ylacetonitrile
CID 116833439
2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
2-[(1R,2R)-1,2-bis(4-ethylphenyl)-2-pyridin-2-ylethyl]pyridine
CID 134852972
2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile
CID 116833505
1-(4-ethylphenyl)-3-pyridin-2-ylpropan-1-amine
CID 105121774
2,2-dipyridin-2-ylacetonitrile
CID 14006057
(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
CID 129387434
ethylbenzene;oxalonitrile;sulfane
CID 174327250
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile
CID 82112585
[chloro-(4-ethylphenyl)methyl]-trimethylsilane
CID 171781017
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile?
The IUPAC name of 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile (CID 116833422) is 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile.
What is the SMILES notation for 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile?
The canonical SMILES for 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile is CCc1ccc(C(C#N)c2ncccn2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile?
The InChIKey is COVNZGZNGGSDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-2-11-4-6-12(7-5-11)13(10-15)14-16-8-3-9-17-14/h3-9,13H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile?
2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile has a molecular weight of 223.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile is sourced from PubChem (CID 116833422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).