2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile

C14H10F3N3O2S — CID 155551796

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(OC)nc(Sc2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C14H10F3N3O2S/c1-21-11-6-12(22-2)20-13(19-11)23-10-4-3-9(14(15,16)17)5-8(10)7-18/h3-6H,1-2H3
InChIKeyVNLVHHQJCTULKF-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.54
Rot. Bonds4

About 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile

2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile (PubChem CID 155551796) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
PubChem CID155551796
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(OC)nc(Sc2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C14H10F3N3O2S/c1-21-11-6-12(22-2)20-13(19-11)23-10-4-3-9(14(15,16)17)5-8(10)7-18/h3-6H,1-2H3
InChIKeyVNLVHHQJCTULKF-UHFFFAOYSA-N
XLogP3.54
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile (CID 155551796) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile is COc1cc(OC)nc(Sc2ccc(C(F)(F)F)cc2C#N)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is VNLVHHQJCTULKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-21-11-6-12(22-2)20-13(19-11)23-10-4-3-9(14(15,16)17)5-8(10)7-18/h3-6H,1-2H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 341.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155551796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).