2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine

C12H10ClF3N4S — CID 114563054

IUPAC2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine
SMILESCc1nc(Sc2cc(C(F)(F)F)nc(Cl)n2)nc(C)c1C
InChIInChI=1S/C12H10ClF3N4S/c1-5-6(2)17-11(18-7(5)3)21-9-4-8(12(14,15)16)19-10(13)20-9/h4H,1-3H3
InChIKeyDXDSEXOSITVLPX-UHFFFAOYSA-N
MW334.75 g/mol
LogP4.02
Rot. Bonds2

About 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine

2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine (PubChem CID 114563054) has the molecular formula C12H10ClF3N4S and a molecular weight of 334.75 g/mol. Its IUPAC name is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine
PubChem CID114563054
Molecular FormulaC12H10ClF3N4S
Molecular Weight334.75 g/mol
Exact Mass334.03
IUPAC Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine
SMILESCc1nc(Sc2cc(C(F)(F)F)nc(Cl)n2)nc(C)c1C
InChIInChI=1S/C12H10ClF3N4S/c1-5-6(2)17-11(18-7(5)3)21-9-4-8(12(14,15)16)19-10(13)20-9/h4H,1-3H3
InChIKeyDXDSEXOSITVLPX-UHFFFAOYSA-N
XLogP4.02
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine?
The IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine (CID 114563054) is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine?
The canonical SMILES for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine is Cc1nc(Sc2cc(C(F)(F)F)nc(Cl)n2)nc(C)c1C.
What is the InChIKey of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine?
The InChIKey is DXDSEXOSITVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4S/c1-5-6(2)17-11(18-7(5)3)21-9-4-8(12(14,15)16)19-10(13)20-9/h4H,1-3H3.
What are the key properties of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine?
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine has a molecular weight of 334.75 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4,5,6-trimethylpyrimidine is sourced from PubChem (CID 114563054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).