4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C15H13F3N2O2S — CID 1484762

IUPAC4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCc1nc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc2c1CCC2
InChIInChI=1S/C15H13F3N2O2S/c1-9-12-6-3-7-13(12)20-14(19-9)23(21,22)11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8H,3,6-7H2,1H3
InChIKeySMNCELPDQACNHR-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.13
Rot. Bonds2

About 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 1484762) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID1484762
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Name4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCc1nc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc2c1CCC2
InChIInChI=1S/C15H13F3N2O2S/c1-9-12-6-3-7-13(12)20-14(19-9)23(21,22)11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8H,3,6-7H2,1H3
InChIKeySMNCELPDQACNHR-UHFFFAOYSA-N
XLogP3.13
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 1484762) is 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine is Cc1nc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc2c1CCC2.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is SMNCELPDQACNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c1-9-12-6-3-7-13(12)20-14(19-9)23(21,22)11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 342.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 1484762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).