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

C12H11F3N4S — CID 114739850

IUPAC2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole
SMILESCc1nc(Cc2nc3c(c(C(F)(F)F)n2)CNC3)cs1
InChIInChI=1S/C12H11F3N4S/c1-6-17-7(5-20-6)2-10-18-9-4-16-3-8(9)11(19-10)12(13,14)15/h5,16H,2-4H2,1H3
InChIKeyDAVGVXLONNZWID-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.45
Rot. Bonds2

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

2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole (PubChem CID 114739850) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole
PubChem CID114739850
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole
SMILESCc1nc(Cc2nc3c(c(C(F)(F)F)n2)CNC3)cs1
InChIInChI=1S/C12H11F3N4S/c1-6-17-7(5-20-6)2-10-18-9-4-16-3-8(9)11(19-10)12(13,14)15/h5,16H,2-4H2,1H3
InChIKeyDAVGVXLONNZWID-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

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

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Related Compounds

N~4~-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
CID 72896949
N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56897832
2-[4-Methyl-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 90749691
4,5-Dimethyl-2-[6-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]-1,3-thiazole
CID 91357608
N-(4,4-difluorocyclohexyl)-4,6-bis(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 132206973
N-(4,4-difluorocyclohexyl)-4-methyl-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 132207296
ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 143946168
2-thiophen-3-yl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 113624969
4-[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-thiazole
CID 113624971
4-Methyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole
CID 114738009
2-Methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole
CID 114738010
5-[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]-1,3-thiazole
CID 114739812

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole (CID 114739850) is 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole is Cc1nc(Cc2nc3c(c(C(F)(F)F)n2)CNC3)cs1.
What is the InChIKey of 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The InChIKey is DAVGVXLONNZWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-6-17-7(5-20-6)2-10-18-9-4-16-3-8(9)11(19-10)12(13,14)15/h5,16H,2-4H2,1H3.
What are the key properties of 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
2-methyl-4-[[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 2-methyl-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 114739850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).