tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate

C13H14F3N3O3 — CID 68524098

IUPACtert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc(C(F)(F)F)nc2C1=O
InChIInChI=1S/C13H14F3N3O3/c1-12(2,3)22-11(21)19-5-4-7-6-17-10(13(14,15)16)18-8(7)9(19)20/h6H,4-5H2,1-3H3
InChIKeyCESQUCJQINJFES-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.43
Rot. Bonds

About tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 68524098) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID68524098
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Nametert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cnc(C(F)(F)F)nc2C1=O
InChIInChI=1S/C13H14F3N3O3/c1-12(2,3)22-11(21)19-5-4-7-6-17-10(13(14,15)16)18-8(7)9(19)20/h6H,4-5H2,1-3H3
InChIKeyCESQUCJQINJFES-UHFFFAOYSA-N
XLogP2.43
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 68524098) is tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cnc(C(F)(F)F)nc2C1=O.
What is the InChIKey of tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is CESQUCJQINJFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-12(2,3)22-11(21)19-5-4-7-6-17-10(13(14,15)16)18-8(7)9(19)20/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 317.27 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 68524098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).