ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate

C12H13F3N2O2S — CID 967225

IUPACethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCC2
InChIInChI=1S/C12H13F3N2O2S/c1-2-19-9(18)6-20-11-16-8-5-3-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3
InChIKeySSZIUERLFYYKGZ-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.64
Rot. Bonds4

About ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 967225) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID967225
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Nameethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCC2
InChIInChI=1S/C12H13F3N2O2S/c1-2-19-9(18)6-20-11-16-8-5-3-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3
InChIKeySSZIUERLFYYKGZ-UHFFFAOYSA-N
XLogP2.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl [(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate
CID 2948432
2-{[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl}acetic acid
CID 4182022
Sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 23667891
Methyl {[4-tert-butyl-6-(trifluoromethyl)-pyrimidin-2-yl]thio}acetate
CID 777465
ethyl {[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl}acetate
CID 5158896
7,7-Difluoro-4-methyl-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidine
CID 165396790
methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
CID 967362
2-ethylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 967757
Ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 4032432
2-[[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 4182021
Methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 4553850
Ethyl 2-((4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl)thio)acetate
CID 7174194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate (CID 967225) is ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCC2.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is SSZIUERLFYYKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-2-19-9(18)6-20-11-16-8-5-3-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 306.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 967225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).