5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile

C17H8Cl2F6N6S — CID 159902498

IUPAC5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile
SMILESCSc1ncc(Cl)c(C(F)(F)F)n1.N#Cc1cncc(-c2ncc(Cl)c(C(F)(F)F)n2)c1
InChIInChI=1S/C11H4ClF3N4.C6H4ClF3N2S/c12-8-5-18-10(19-9(8)11(13,14)15)7-1-6(2-16)3-17-4-7;1-13-5-11-2-3(7)4(12-5)6(8,9)10/h1,3-5H;2H,1H3
InChIKeyNWDKXSQAQDYANB-UHFFFAOYSA-N
MW513.25 g/mol
LogP5.95
Rot. Bonds2

About 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile

5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile (PubChem CID 159902498) has the molecular formula C17H8Cl2F6N6S and a molecular weight of 513.25 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile
PubChem CID159902498
Molecular FormulaC17H8Cl2F6N6S
Molecular Weight513.25 g/mol
Exact Mass511.98
IUPAC Name5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile
SMILESCSc1ncc(Cl)c(C(F)(F)F)n1.N#Cc1cncc(-c2ncc(Cl)c(C(F)(F)F)n2)c1
InChIInChI=1S/C11H4ClF3N4.C6H4ClF3N2S/c12-8-5-18-10(19-9(8)11(13,14)15)7-1-6(2-16)3-17-4-7;1-13-5-11-2-3(7)4(12-5)6(8,9)10/h1,3-5H;2H,1H3
InChIKeyNWDKXSQAQDYANB-UHFFFAOYSA-N
XLogP5.95
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.25
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine
CID 54083131
5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine
CID 157221631
5-(2,4,6-trichlorophenyl)pyridine-3-carbonitrile
CID 134636778
5-(2-chloropyrimidin-5-yl)pyridine-3-carbonitrile
CID 138673708
5-[4-[(2,4-difluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile
CID 90328472
5-[5-bromo-4-(4-methoxyphenoxy)pyrimidin-2-yl]pyridine-3-carbonitrile
CID 67191363
5-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
CID 136802883
5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
CID 106520036
5-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-3-carbonitrile
CID 114563422
(5-cyano-3-pyridinyl) thiohypochlorite;ethane
CID 177189379
3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid
CID 103186503
5-(6-fluoro-2-pyridinyl)pyridine-3-carbonitrile
CID 71303551

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile (CID 159902498) is 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile is CSc1ncc(Cl)c(C(F)(F)F)n1.N#Cc1cncc(-c2ncc(Cl)c(C(F)(F)F)n2)c1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile?
The InChIKey is NWDKXSQAQDYANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF3N4.C6H4ClF3N2S/c12-8-5-18-10(19-9(8)11(13,14)15)7-1-6(2-16)3-17-4-7;1-13-5-11-2-3(7)4(12-5)6(8,9)10/h1,3-5H;2H,1H3.
What are the key properties of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile?
5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile has a molecular weight of 513.25 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159902498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).