tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C13H16F3N3O3 — CID 67065852

IUPACtert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(OCC(F)(F)F)nc2C1
InChIInChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(20)19-5-8-4-17-10(18-9(8)6-19)21-7-13(14,15)16/h4H,5-7H2,1-3H3
InChIKeyMYJSIAUINFSJOH-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 67065852) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID67065852
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nametert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(OCC(F)(F)F)nc2C1
InChIInChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(20)19-5-8-4-17-10(18-9(8)6-19)21-7-13(14,15)16/h4H,5-7H2,1-3H3
InChIKeyMYJSIAUINFSJOH-UHFFFAOYSA-N
XLogP2.67
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 67065852) is tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(OCC(F)(F)F)nc2C1.
What is the InChIKey of tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is MYJSIAUINFSJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(20)19-5-8-4-17-10(18-9(8)6-19)21-7-13(14,15)16/h4H,5-7H2,1-3H3.
What are the key properties of tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2,2-trifluoroethoxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67065852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).