3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile

C13H10ClN3O — CID 121356395

IUPAC3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(-c2cc(Cl)ncn2)c1
InChIInChI=1S/C13H10ClN3O/c1-2-18-11-4-9(7-15)3-10(5-11)12-6-13(14)17-8-16-12/h3-6,8H,2H2,1H3
InChIKeyXCFSWQAIZBKOOW-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.07
Rot. Bonds3

About 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile

3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile (PubChem CID 121356395) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile
PubChem CID121356395
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile
SMILESCCOc1cc(C#N)cc(-c2cc(Cl)ncn2)c1
InChIInChI=1S/C13H10ClN3O/c1-2-18-11-4-9(7-15)3-10(5-11)12-6-13(14)17-8-16-12/h3-6,8H,2H2,1H3
InChIKeyXCFSWQAIZBKOOW-UHFFFAOYSA-N
XLogP3.07
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636
4-chloro-6-(3-chloro-4-ethoxyphenyl)pyrimidine
CID 24902174
4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174908478
2-chloro-6-(3-ethoxyphenoxy)pyridine-4-carbonitrile
CID 83073226
3-chloro-5-pyrimidin-4-ylbenzonitrile
CID 175694056
3-(2-chloro-4-ethoxyphenyl)-5-hydroxybenzonitrile
CID 53220180
5-amino-3-(3,5-diethoxyphenyl)-1,2-oxazole-4-carbonitrile
CID 20983363
ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
4-chloro-6-(3-ethoxyphenoxy)pyrimidine
CID 55061243
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
4-chloro-6-(4-propan-2-yloxyphenyl)pyrimidine
CID 24902044
ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate
CID 135333692

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile (CID 121356395) is 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile is CCOc1cc(C#N)cc(-c2cc(Cl)ncn2)c1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile?
The InChIKey is XCFSWQAIZBKOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-2-18-11-4-9(7-15)3-10(5-11)12-6-13(14)17-8-16-12/h3-6,8H,2H2,1H3.
What are the key properties of 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile?
3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile has a molecular weight of 259.70 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile is sourced from PubChem (CID 121356395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).