2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile

C14H10F3N3OS — CID 155338109

IUPAC2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile
SMILESCSc1nc(C#N)cc(-c2ccc(OC(F)(F)F)cc2C)n1
InChIInChI=1S/C14H10F3N3OS/c1-8-5-10(21-14(15,16)17)3-4-11(8)12-6-9(7-18)19-13(20-12)22-2/h3-6H,1-2H3
InChIKeyUMKXGFFKFOWJKN-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.94
Rot. Bonds3

About 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile

2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile (PubChem CID 155338109) has the molecular formula C14H10F3N3OS and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile
PubChem CID155338109
Molecular FormulaC14H10F3N3OS
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Name2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile
SMILESCSc1nc(C#N)cc(-c2ccc(OC(F)(F)F)cc2C)n1
InChIInChI=1S/C14H10F3N3OS/c1-8-5-10(21-14(15,16)17)3-4-11(8)12-6-9(7-18)19-13(20-12)22-2/h3-6H,1-2H3
InChIKeyUMKXGFFKFOWJKN-UHFFFAOYSA-N
XLogP3.94
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methylsulfanyl-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine
CID 134543465
2-ethyl-5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 142189252
3-methyl-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine
CID 142362632
2-methyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine
CID 162575936
methane;7-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,5-c]pyrimidine
CID 160502176
1,3-dimethyl-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazole
CID 134543652
2,4-diamino-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396368
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
3-ethyl-6-methylsulfanyl-5-[2-methyl-4-(trifluoromethoxy)phenyl]-N-pentan-3-ylpyrazin-2-amine
CID 58804486
6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555663
4-methoxy-6-[3-(trifluoromethoxy)phenoxy]pyridine-2-carbonitrile
CID 21249827
3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 163884283

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile (CID 155338109) is 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile is CSc1nc(C#N)cc(-c2ccc(OC(F)(F)F)cc2C)n1.
What is the InChIKey of 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile?
The InChIKey is UMKXGFFKFOWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3OS/c1-8-5-10(21-14(15,16)17)3-4-11(8)12-6-9(7-18)19-13(20-12)22-2/h3-6H,1-2H3.
What are the key properties of 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile?
2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile has a molecular weight of 325.32 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 155338109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).