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

C11H11F3N2O2S — CID 967362

IUPACmethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCC2
InChIInChI=1S/C11H11F3N2O2S/c1-18-8(17)5-19-10-15-7-4-2-3-6(7)9(16-10)11(12,13)14/h2-5H2,1H3
InChIKeyDPILLLYRYPIAPU-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.25
Rot. Bonds3

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

methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 967362) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID967362
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Namemethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCC2
InChIInChI=1S/C11H11F3N2O2S/c1-18-8(17)5-19-10-15-7-4-2-3-6(7)9(16-10)11(12,13)14/h2-5H2,1H3
InChIKeyDPILLLYRYPIAPU-UHFFFAOYSA-N
XLogP2.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate (CID 967362) is methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCC2.
What is the InChIKey of methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is DPILLLYRYPIAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c1-18-8(17)5-19-10-15-7-4-2-3-6(7)9(16-10)11(12,13)14/h2-5H2,1H3.
What are the key properties of methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 292.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 967362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).