4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine

C14H10F6N2S — CID 2745453

IUPAC4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESCc1nc(C(F)(F)F)nc(Sc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C14H10F6N2S/c1-7-8(2)21-12(14(18,19)20)22-11(7)23-10-5-3-4-9(6-10)13(15,16)17/h3-6H,1-2H3
InChIKeyDVAAOOJGQWUFIW-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.28
Rot. Bonds2

About 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine

4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine (PubChem CID 2745453) has the molecular formula C14H10F6N2S and a molecular weight of 352.30 g/mol. Its IUPAC name is 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine.

Molecular Properties

Compound Name4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
PubChem CID2745453
Molecular FormulaC14H10F6N2S
Molecular Weight352.30 g/mol
Exact Mass352.05
IUPAC Name4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESCc1nc(C(F)(F)F)nc(Sc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C14H10F6N2S/c1-7-8(2)21-12(14(18,19)20)22-11(7)23-10-5-3-4-9(6-10)13(15,16)17/h3-6H,1-2H3
InChIKeyDVAAOOJGQWUFIW-UHFFFAOYSA-N
XLogP5.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-Dimethyl-2-(phenylthio)pyrimidine
CID 723503
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
2-Methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
CID 2801148
N-methyl-4-(phenylsulfanyl)-6-(trifluoromethyl)-2-pyrimidinamine
CID 1483266
N-methyl-4-[(4-methylphenyl)sulfanyl]-6-(trifluoromethyl)-2-pyrimidinamine
CID 1483267
N-methyl-4-(trifluoromethyl)-6-{[3-(trifluoromethyl)phenyl]sulfanyl}-2-pyrimidinamine
CID 1483268
4-Ethylsulfanyl-2-phenyl-5,6,7,8-tetrahydroquinazoline
CID 5151557
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-6-(trifluoromethyl)-2-pyrimidinamine
CID 3825787
N-ethyl-4-[(4-methylphenyl)sulfanyl]-6-(trifluoromethyl)-2-pyrimidinamine
CID 1483219
5-Cyano-2-methyl-4-methylthio-6-phenylpyrimidine
CID 617854
4,6-Dimethyl-2-{[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanyl}pyrimidine
CID 2276878
2-[(2-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 870692

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The IUPAC name of 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine (CID 2745453) is 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine.
What is the SMILES notation for 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The canonical SMILES for 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine is Cc1nc(C(F)(F)F)nc(Sc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The InChIKey is DVAAOOJGQWUFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2S/c1-7-8(2)21-12(14(18,19)20)22-11(7)23-10-5-3-4-9(6-10)13(15,16)17/h3-6H,1-2H3.
What are the key properties of 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine has a molecular weight of 352.30 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine is sourced from PubChem (CID 2745453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).