2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one

C14H12F6N4O2S2 — CID 133064722

IUPAC2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)F)cc(=O)n1CCn1c(SC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C14H12F6N4O2S2/c1-27-11-21-7(13(15,16)17)5-9(25)23(11)3-4-24-10(26)6-8(14(18,19)20)22-12(24)28-2/h5-6H,3-4H2,1-2H3
InChIKeyYLMXKXFETHEBKN-UHFFFAOYSA-N
MW446.40 g/mol
LogP2.98
Rot. Bonds5

About 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one

2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 133064722) has the molecular formula C14H12F6N4O2S2 and a molecular weight of 446.40 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID133064722
Molecular FormulaC14H12F6N4O2S2
Molecular Weight446.40 g/mol
Exact Mass446.03
IUPAC Name2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1nc(C(F)(F)F)cc(=O)n1CCn1c(SC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C14H12F6N4O2S2/c1-27-11-21-7(13(15,16)17)5-9(25)23(11)3-4-24-10(26)6-8(14(18,19)20)22-12(24)28-2/h5-6H,3-4H2,1-2H3
InChIKeyYLMXKXFETHEBKN-UHFFFAOYSA-N
XLogP2.98
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-Ethyl-2-(ethylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3h)-one
CID 138756320
3-Sec-butyl-2-methylthio-6-trifluoromethyl-4(3h)-pyrimidinone
CID 18549193
2-Methylsulfanyl-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549195
3-allyl-2-methylthio-6-trifluoromethyl-4(3H)-pyrimidinone
CID 18549204
3-ethyl-2-methylthio-6-trifluoromethyl-4(3H)-pyrimidinone
CID 18549213
3-Ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 139907811
3-Butyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
CID 140176830
3-(2-Methylpropyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
CID 140183369

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 133064722) is 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one is CSc1nc(C(F)(F)F)cc(=O)n1CCn1c(SC)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is YLMXKXFETHEBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N4O2S2/c1-27-11-21-7(13(15,16)17)5-9(25)23(11)3-4-24-10(26)6-8(14(18,19)20)22-12(24)28-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one?
2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 446.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[2-[2-methylsulfanyl-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 133064722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).