2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

C14H11F3N4S — CID 177309565

IUPAC2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H11F3N4S/c1-22-13-20-8-10(6-18)12(21-13)19-7-9-4-2-3-5-11(9)14(15,16)17/h2-5,8H,7H2,1H3,(H,19,20,21)
InChIKeyLNEGLAKOHKAODJ-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.70
Rot. Bonds4

About 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 177309565) has the molecular formula C14H11F3N4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID177309565
Molecular FormulaC14H11F3N4S
Molecular Weight324.33 g/mol
Exact Mass324.07
IUPAC Name2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C14H11F3N4S/c1-22-13-20-8-10(6-18)12(21-13)19-7-9-4-2-3-5-11(9)14(15,16)17/h2-5,8H,7H2,1H3,(H,19,20,21)
InChIKeyLNEGLAKOHKAODJ-UHFFFAOYSA-N
XLogP3.70
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 177309620
5-amino-2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carbonitrile
CID 62880770
2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 171705244
4-[[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]methylamino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 70909714
2-[(5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 58964591
4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 62879958
2,5-dichloro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 79632925
2-chloro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 83077718
2-amino-3-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 104716690
5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80825700
5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 80746872
3-amino-6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonitrile
CID 103468304

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 177309565) is 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is CSc1ncc(C#N)c(NCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is LNEGLAKOHKAODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4S/c1-22-13-20-8-10(6-18)12(21-13)19-7-9-4-2-3-5-11(9)14(15,16)17/h2-5,8H,7H2,1H3,(H,19,20,21).
What are the key properties of 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 324.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 177309565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).