4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole

C12H11F3N4S — CID 114739871

IUPAC4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole
SMILESCc1csc(Cc2nc3c(c(C(F)(F)F)n2)CNC3)n1
InChIInChI=1S/C12H11F3N4S/c1-6-5-20-10(17-6)2-9-18-8-4-16-3-7(8)11(19-9)12(13,14)15/h5,16H,2-4H2,1H3
InChIKeyGEKNYGKYUHIFQD-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.45
Rot. Bonds2

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

4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole (PubChem CID 114739871) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole
PubChem CID114739871
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole
SMILESCc1csc(Cc2nc3c(c(C(F)(F)F)n2)CNC3)n1
InChIInChI=1S/C12H11F3N4S/c1-6-5-20-10(17-6)2-9-18-8-4-16-3-7(8)11(19-9)12(13,14)15/h5,16H,2-4H2,1H3
InChIKeyGEKNYGKYUHIFQD-UHFFFAOYSA-N
XLogP2.45
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole (CID 114739871) is 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole is Cc1csc(Cc2nc3c(c(C(F)(F)F)n2)CNC3)n1.
What is the InChIKey of 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The InChIKey is GEKNYGKYUHIFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-6-5-20-10(17-6)2-9-18-8-4-16-3-7(8)11(19-9)12(13,14)15/h5,16H,2-4H2,1H3.
What are the key properties of 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole has a molecular weight of 300.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 114739871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).