Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

C14H21N3O3 — CID 172272595

IUPACtert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCC1=NC2=C(CCN(C2)C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C14H21N3O3/c1-5-11-15-10-8-17(13(19)20-14(2,3)4)7-6-9(10)12(18)16-11/h5-8H2,1-4H3,(H,15,16,18)
InChIKeyAOIJOQPMYHGQFA-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.50
Rot. Bonds3

About Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 172272595) has the molecular formula C14H21N3O3 and a molecular weight of 279.33 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound NameTert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID172272595
Molecular FormulaC14H21N3O3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCC1=NC2=C(CCN(C2)C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C14H21N3O3/c1-5-11-15-10-8-17(13(19)20-14(2,3)4)7-6-9(10)12(18)16-11/h5-8H2,1-4H3,(H,15,16,18)
InChIKeyAOIJOQPMYHGQFA-UHFFFAOYSA-N
XLogP0.50
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity500

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-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-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 172272595) is tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is CCC1=NC2=C(CCN(C2)C(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is AOIJOQPMYHGQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-11-15-10-8-17(13(19)20-14(2,3)4)7-6-9(10)12(18)16-11/h5-8H2,1-4H3,(H,15,16,18).
What are the key properties of Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 279.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2-ethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 172272595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).