2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C11H12F3N3S2 — CID 114739947

IUPAC2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C2CSCCS2)nc2c1CNC2
InChIInChI=1S/C11H12F3N3S2/c12-11(13,14)9-6-3-15-4-7(6)16-10(17-9)8-5-18-1-2-19-8/h8,15H,1-5H2
InChIKeySTUNSGJOWNFUSY-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.62
Rot. Bonds1

About 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739947) has the molecular formula C11H12F3N3S2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739947
Molecular FormulaC11H12F3N3S2
Molecular Weight307.37 g/mol
Exact Mass307.04
IUPAC Name2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C2CSCCS2)nc2c1CNC2
InChIInChI=1S/C11H12F3N3S2/c12-11(13,14)9-6-3-15-4-7(6)16-10(17-9)8-5-18-1-2-19-8/h8,15H,1-5H2
InChIKeySTUNSGJOWNFUSY-UHFFFAOYSA-N
XLogP2.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739947) is 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)c1nc(C2CSCCS2)nc2c1CNC2.
What is the InChIKey of 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is STUNSGJOWNFUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S2/c12-11(13,14)9-6-3-15-4-7(6)16-10(17-9)8-5-18-1-2-19-8/h8,15H,1-5H2.
What are the key properties of 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 307.37 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).