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

C14H22N4O3 — CID 136614149

IUPACtert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)18-7-6-9-10(8-18)15-12(17(4)5)16-11(9)19/h6-8H2,1-5H3,(H,15,16,19)
InChIKeyATJCGLWHLJVTOF-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.13
Rot. Bonds1

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

tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 136614149) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID136614149
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)18-7-6-9-10(8-18)15-12(17(4)5)16-11(9)19/h6-8H2,1-5H3,(H,15,16,19)
InChIKeyATJCGLWHLJVTOF-UHFFFAOYSA-N
XLogP1.13
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 136614149) is tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ATJCGLWHLJVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)18-7-6-9-10(8-18)15-12(17(4)5)16-11(9)19/h6-8H2,1-5H3,(H,15,16,19).
What are the key properties of tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dimethylamino)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 136614149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).