3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile

C12H8ClN3O — CID 107657769

IUPAC3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1cc(Cl)ncn1
InChIInChI=1S/C12H8ClN3O/c1-8-2-3-9(6-14)4-10(8)17-12-5-11(13)15-7-16-12/h2-5,7H,1H3
InChIKeyHYWRMUUVWUOMJG-UHFFFAOYSA-N
MW245.67 g/mol
LogP3.10
Rot. Bonds2

About 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile

3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile (PubChem CID 107657769) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile
PubChem CID107657769
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1cc(Cl)ncn1
InChIInChI=1S/C12H8ClN3O/c1-8-2-3-9(6-14)4-10(8)17-12-5-11(13)15-7-16-12/h2-5,7H,1H3
InChIKeyHYWRMUUVWUOMJG-UHFFFAOYSA-N
XLogP3.10
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-(2,5-dimethylphenoxy)pyrimidine
CID 60706529
3-(6-chloro-2-propan-2-ylpyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107657756
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
4-chloro-6-(2,4-dimethylphenoxy)pyrimidine
CID 60726049
6-(2,5-dimethylphenoxy)pyridine-3-carbonitrile
CID 24698854
3-(6-chloro-4,5-dimethylpyridazin-3-yl)oxy-4-methylbenzonitrile
CID 107657775
6-(5-cyano-2-methylphenoxy)pyridine-3-sulfonamide
CID 107655271
3-[(5-cyano-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61396265
3-(5-amino-6-ethoxypyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107655267
4-chloro-6-(2-chloro-5-methylphenoxy)pyrimidine
CID 60706705
3-[(6-chloro-2-pyridinyl)methoxy]-4-methylbenzonitrile
CID 103760415
3-[(3,6-dichloro-2-pyridinyl)methoxy]-4-methylbenzonitrile
CID 104693556

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile (CID 107657769) is 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1cc(Cl)ncn1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile?
The InChIKey is HYWRMUUVWUOMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c1-8-2-3-9(6-14)4-10(8)17-12-5-11(13)15-7-16-12/h2-5,7H,1H3.
What are the key properties of 3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile?
3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile has a molecular weight of 245.67 g/mol, XLogP of 3.10, 2 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)oxy-4-methylbenzonitrile is sourced from PubChem (CID 107657769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).