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

C12H10F3N3S — CID 114739932

IUPAC2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1cscc1-c1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C12H10F3N3S/c1-6-4-19-5-8(6)11-17-9-3-16-2-7(9)10(18-11)12(13,14)15/h4-5,16H,2-3H2,1H3
InChIKeyZIWWUUGYSWWYKG-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.14
Rot. Bonds1

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

2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739932) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739932
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1cscc1-c1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C12H10F3N3S/c1-6-4-19-5-8(6)11-17-9-3-16-2-7(9)10(18-11)12(13,14)15/h4-5,16H,2-3H2,1H3
InChIKeyZIWWUUGYSWWYKG-UHFFFAOYSA-N
XLogP3.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739932) is 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1cscc1-c1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is ZIWWUUGYSWWYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c1-6-4-19-5-8(6)11-17-9-3-16-2-7(9)10(18-11)12(13,14)15/h4-5,16H,2-3H2,1H3.
What are the key properties of 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 285.29 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiophen-3-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).