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

C17H26N4O4 — CID 135950227

IUPACtert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(NC(=O)C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C17H26N4O4/c1-16(2,3)13(23)20-14-18-11-9-21(15(24)25-17(4,5)6)8-7-10(11)12(22)19-14/h7-9H2,1-6H3,(H2,18,19,20,22,23)
InChIKeyBGJQIFRILOMXMU-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.05
Rot. Bonds1

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

tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 135950227) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID135950227
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(NC(=O)C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C17H26N4O4/c1-16(2,3)13(23)20-14-18-11-9-21(15(24)25-17(4,5)6)8-7-10(11)12(22)19-14/h7-9H2,1-6H3,(H2,18,19,20,22,23)
InChIKeyBGJQIFRILOMXMU-UHFFFAOYSA-N
XLogP2.05
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(2,2-dimethylpropanoylamino)-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-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 135950227) is tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(NC(=O)C(C)(C)C)[nH]c2=O)C1.
What is the InChIKey of tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is BGJQIFRILOMXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-16(2,3)13(23)20-14-18-11-9-21(15(24)25-17(4,5)6)8-7-10(11)12(22)19-14/h7-9H2,1-6H3,(H2,18,19,20,22,23).
What are the key properties of tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dimethylpropanoylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 135950227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).