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

C12H14F3N3S — CID 114739878

IUPAC2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C2CCCCS2)nc2c1CNC2
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)10-7-5-16-6-8(7)17-11(18-10)9-3-1-2-4-19-9/h9,16H,1-6H2
InChIKeyUXPMPIQGTUUSAE-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.06
Rot. Bonds1

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

2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739878) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739878
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C2CCCCS2)nc2c1CNC2
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)10-7-5-16-6-8(7)17-11(18-10)9-3-1-2-4-19-9/h9,16H,1-6H2
InChIKeyUXPMPIQGTUUSAE-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739947
2-(3-methylcyclohexyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739845
2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739880
2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941325
4-propyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742641
2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739862
4-ethyl-2-[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]morpholine
CID 114739930
2-(2-methoxypropan-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739972
2-cyclooctyl-4-cyclopropyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739789
2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739900
2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739932
N,N-dimethyl-2-[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]ethanamine
CID 114739949

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739878) is 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)c1nc(C2CCCCS2)nc2c1CNC2.
What is the InChIKey of 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is UXPMPIQGTUUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c13-12(14,15)10-7-5-16-6-8(7)17-11(18-10)9-3-1-2-4-19-9/h9,16H,1-6H2.
What are the key properties of 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 289.33 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).