2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile

C16H17N3 — CID 116833253

IUPAC2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile
SMILESCC(C)Cc1ccc(C(C#N)c2ccncn2)cc1
InChIInChI=1S/C16H17N3/c1-12(2)9-13-3-5-14(6-4-13)15(10-17)16-7-8-18-11-19-16/h3-8,11-12,15H,9H2,1-2H3
InChIKeyITVABGZZHPCDSW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.33
Rot. Bonds4

About 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile

2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile (PubChem CID 116833253) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile
PubChem CID116833253
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile
SMILESCC(C)Cc1ccc(C(C#N)c2ccncn2)cc1
InChIInChI=1S/C16H17N3/c1-12(2)9-13-3-5-14(6-4-13)15(10-17)16-7-8-18-11-19-16/h3-8,11-12,15H,9H2,1-2H3
InChIKeyITVABGZZHPCDSW-UHFFFAOYSA-N
XLogP3.33
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833292
2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 116834691
2-pyrimidin-4-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile
CID 116833250
2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833289
(2R)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130986917
(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130806036
2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833262
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833422
2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethylamino]propanenitrile
CID 60647965
3-hydroxy-3-pyrimidin-4-ylpropanenitrile
CID 79118235
(4-propan-2-ylphenyl)-pyrimidin-4-ylmethanol
CID 63989957

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile (CID 116833253) is 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile is CC(C)Cc1ccc(C(C#N)c2ccncn2)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile?
The InChIKey is ITVABGZZHPCDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12(2)9-13-3-5-14(6-4-13)15(10-17)16-7-8-18-11-19-16/h3-8,11-12,15H,9H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile?
2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile is sourced from PubChem (CID 116833253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).