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

C13H16F3N3S2 — CID 114739880

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCCC1SCCSC1c1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C13H16F3N3S2/c1-2-9-10(21-4-3-20-9)12-18-8-6-17-5-7(8)11(19-12)13(14,15)16/h9-10,17H,2-6H2,1H3
InChIKeyLCVOHJOIMGFGSU-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.40
Rot. Bonds2

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

2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739880) has the molecular formula C13H16F3N3S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739880
Molecular FormulaC13H16F3N3S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCCC1SCCSC1c1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C13H16F3N3S2/c1-2-9-10(21-4-3-20-9)12-18-8-6-17-5-7(8)11(19-12)13(14,15)16/h9-10,17H,2-6H2,1H3
InChIKeyLCVOHJOIMGFGSU-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739880) is 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CCC1SCCSC1c1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is LCVOHJOIMGFGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S2/c1-2-9-10(21-4-3-20-9)12-18-8-6-17-5-7(8)11(19-12)13(14,15)16/h9-10,17H,2-6H2,1H3.
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 335.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).