3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile

C14H12ClN3 — CID 80952960

IUPAC3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile
SMILESCC(C)c1nc(Cl)cc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C14H12ClN3/c1-9(2)14-17-12(7-13(15)18-14)11-5-3-4-10(6-11)8-16/h3-7,9H,1-2H3
InChIKeyPDHDOKMSIKILRA-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.79
Rot. Bonds2

About 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile

3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile (PubChem CID 80952960) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile
PubChem CID80952960
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile
SMILESCC(C)c1nc(Cl)cc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C14H12ClN3/c1-9(2)14-17-12(7-13(15)18-14)11-5-3-4-10(6-11)8-16/h3-7,9H,1-2H3
InChIKeyPDHDOKMSIKILRA-UHFFFAOYSA-N
XLogP3.79
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyridine-3-carbonitrile
CID 80952747
4-chloro-6-(3-fluorophenyl)-2-propan-2-ylpyrimidine
CID 80952962
3-(2-methyl-6-propan-2-ylpyrimidin-4-yl)benzonitrile
CID 56715776
4-chloro-2-propan-2-yl-6-(4-propan-2-ylphenyl)pyrimidine
CID 80952817
3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636
4-chloro-6-(3-cyclopropyloxyphenyl)-2-propan-2-ylpyrimidine
CID 114523154
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
4-chloro-6-(2,6-dimethoxyphenyl)-2-propan-2-ylpyrimidine
CID 116811182
8-(6-chloro-2-propan-2-ylpyrimidin-4-yl)quinoline
CID 81222122
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107657756
3-(5-chloro-1,2-oxazol-3-yl)benzonitrile
CID 18612646

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile (CID 80952960) is 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile is CC(C)c1nc(Cl)cc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile?
The InChIKey is PDHDOKMSIKILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-9(2)14-17-12(7-13(15)18-14)11-5-3-4-10(6-11)8-16/h3-7,9H,1-2H3.
What are the key properties of 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile?
3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile has a molecular weight of 257.72 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 80952960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).