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

C13H16F3N3O3 — CID 135741669

IUPACtert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(21)19-5-4-7-8(6-19)17-10(13(14,15)16)18-9(7)20/h4-6H2,1-3H3,(H,17,18,20)
InChIKeyYCFUIHATOMIIQX-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.08
Rot. Bonds

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

tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 135741669) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID135741669
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nametert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(21)19-5-4-7-8(6-19)17-10(13(14,15)16)18-9(7)20/h4-6H2,1-3H3,(H,17,18,20)
InChIKeyYCFUIHATOMIIQX-UHFFFAOYSA-N
XLogP2.08
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 135741669) is tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is YCFUIHATOMIIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(21)19-5-4-7-8(6-19)17-10(13(14,15)16)18-9(7)20/h4-6H2,1-3H3,(H,17,18,20).
What are the key properties of tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 135741669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).