5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine

C11H5Cl3F6N4S — CID 157221631

IUPAC5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine
SMILESCSc1ncc(Cl)c(C(F)(F)F)n1.FC(F)(F)c1nc(Cl)ncc1Cl
InChIInChI=1S/C6H4ClF3N2S.C5HCl2F3N2/c1-13-5-11-2-3(7)4(12-5)6(8,9)10;6-2-1-11-4(7)12-3(2)5(8,9)10/h2H,1H3;1H
InChIKeyATBIWOXZKVGJRH-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.67
Rot. Bonds1

About 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine

5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine (PubChem CID 157221631) has the molecular formula C11H5Cl3F6N4S and a molecular weight of 445.60 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine
PubChem CID157221631
Molecular FormulaC11H5Cl3F6N4S
Molecular Weight445.60 g/mol
Exact Mass443.92
IUPAC Name5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine
SMILESCSc1ncc(Cl)c(C(F)(F)F)n1.FC(F)(F)c1nc(Cl)ncc1Cl
InChIInChI=1S/C6H4ClF3N2S.C5HCl2F3N2/c1-13-5-11-2-3(7)4(12-5)6(8,9)10;6-2-1-11-4(7)12-3(2)5(8,9)10/h2H,1H3;1H
InChIKeyATBIWOXZKVGJRH-UHFFFAOYSA-N
XLogP5.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine
CID 54083131
5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;5-[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]pyridine-3-carbonitrile
CID 159902498
2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;propan-2-ol
CID 157267746
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142
5-chloro-2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidine-4-carboxamide
CID 103726319
2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
CID 2736708
1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 158510317
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
CID 54945742
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylsulfanylpyrimidine
CID 71628469
5-chloro-N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 32590292
5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 102684235
2-chloro-N-ethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 87369005

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine (CID 157221631) is 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine is CSc1ncc(Cl)c(C(F)(F)F)n1.FC(F)(F)c1nc(Cl)ncc1Cl.
What is the InChIKey of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine?
The InChIKey is ATBIWOXZKVGJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2S.C5HCl2F3N2/c1-13-5-11-2-3(7)4(12-5)6(8,9)10;6-2-1-11-4(7)12-3(2)5(8,9)10/h2H,1H3;1H.
What are the key properties of 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine?
5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine has a molecular weight of 445.60 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 157221631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).