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

C14H21N3O3 — CID 159533896

IUPACtert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H21N3O3/c1-5-11-15-10-6-7-17(8-9(10)12(18)16-11)13(19)20-14(2,3)4/h5-8H2,1-4H3,(H,15,16,18)
InChIKeyMDIPKTZDJOIQJS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.63
Rot. Bonds1

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

tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 159533896) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID159533896
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H21N3O3/c1-5-11-15-10-6-7-17(8-9(10)12(18)16-11)13(19)20-14(2,3)4/h5-8H2,1-4H3,(H,15,16,18)
InChIKeyMDIPKTZDJOIQJS-UHFFFAOYSA-N
XLogP1.63
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 67415672
2,3-Dimethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 68248622
3-Tert-butyl-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 83890208
2,6-dimethyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
CID 135550557
2-Butyl-6-(2,2-dimethyl-1-oxopropyl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4(3H)-one
CID 135674970
tert-Butyl 4-hydroxy-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
CID 135741587
tert-Butyl 2-amino-4-oxo-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
CID 135741617
T-Butyl 4-hydroxy-7,8-dihydropyrido[4,3-D]pyrimidine-6(5H)-carboxylate
CID 135741713
2-Ethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135782685
2-Butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 135800049
tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 136011114
tert-Butyl 2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 136011116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 159533896) is tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is CCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is MDIPKTZDJOIQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-11-15-10-6-7-17(8-9(10)12(18)16-11)13(19)20-14(2,3)4/h5-8H2,1-4H3,(H,15,16,18).
What are the key properties of tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-ethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.63, 1 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-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 159533896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).