2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C15H12ClF3N2S — CID 966879

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESFC(F)(F)c1nc(SCc2ccccc2Cl)nc2c1CCC2
InChIInChI=1S/C15H12ClF3N2S/c16-11-6-2-1-4-9(11)8-22-14-20-12-7-3-5-10(12)13(21-14)15(17,18)19/h1-2,4,6H,3,5,7-8H2
InChIKeyFXMYVGLMQLMNBD-UHFFFAOYSA-N
MW344.79 g/mol
LogP4.93
Rot. Bonds3

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 966879) has the molecular formula C15H12ClF3N2S and a molecular weight of 344.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID966879
Molecular FormulaC15H12ClF3N2S
Molecular Weight344.79 g/mol
Exact Mass344.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESFC(F)(F)c1nc(SCc2ccccc2Cl)nc2c1CCC2
InChIInChI=1S/C15H12ClF3N2S/c16-11-6-2-1-4-9(11)8-22-14-20-12-7-3-5-10(12)13(21-14)15(17,18)19/h1-2,4,6H,3,5,7-8H2
InChIKeyFXMYVGLMQLMNBD-UHFFFAOYSA-N
XLogP4.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 966879) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is FC(F)(F)c1nc(SCc2ccccc2Cl)nc2c1CCC2.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is FXMYVGLMQLMNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2S/c16-11-6-2-1-4-9(11)8-22-14-20-12-7-3-5-10(12)13(21-14)15(17,18)19/h1-2,4,6H,3,5,7-8H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 344.79 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 966879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).