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

C13H16F3N3O3 — CID 171808773

IUPACtert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOc1nc(C(F)(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(20)19-5-7-8(6-19)17-10(13(14,15)16)18-9(7)21-4/h5-6H2,1-4H3
InChIKeyLSWCHTQJQKLBDR-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.75
Rot. Bonds1

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

tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 171808773) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID171808773
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nametert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOc1nc(C(F)(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(20)19-5-7-8(6-19)17-10(13(14,15)16)18-9(7)21-4/h5-6H2,1-4H3
InChIKeyLSWCHTQJQKLBDR-UHFFFAOYSA-N
XLogP2.75
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-methoxy-2-(trifluoromethyl)-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 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 171808773) is tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is COc1nc(C(F)(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is LSWCHTQJQKLBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(20)19-5-7-8(6-19)17-10(13(14,15)16)18-9(7)21-4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171808773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).