ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate

C21H28N4O5 — CID 39297698

IUPACethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc(C(C)C)nc3c2c(=O)[nH]c(=O)n3CC)C1
InChIInChI=1S/C21H28N4O5/c1-5-25-17-16(18(26)23-21(25)29)14(10-15(22-17)12(3)4)19(27)24-9-7-8-13(11-24)20(28)30-6-2/h10,12-13H,5-9,11H2,1-4H3,(H,23,26,29)/t13-/m1/s1
InChIKeyIDUMUAWXOGSXPG-CYBMUJFWSA-N
MW416.48 g/mol
LogP1.64
Rot. Bonds5

About ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate

ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate (PubChem CID 39297698) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate
PubChem CID39297698
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nameethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc(C(C)C)nc3c2c(=O)[nH]c(=O)n3CC)C1
InChIInChI=1S/C21H28N4O5/c1-5-25-17-16(18(26)23-21(25)29)14(10-15(22-17)12(3)4)19(27)24-9-7-8-13(11-24)20(28)30-6-2/h10,12-13H,5-9,11H2,1-4H3,(H,23,26,29)/t13-/m1/s1
InChIKeyIDUMUAWXOGSXPG-CYBMUJFWSA-N
XLogP1.64
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-(7-cyclopropyl-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate
CID 39297679
N-(5-chloro-2-pyridinyl)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxamide
CID 55812742
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 120659133
1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 18802061
1-ethyl-7-propan-2-yl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 39297806
5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
CID 119576449
ethyl 1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 17413883
5-(3-hydroxypyrrolidine-1-carbonyl)-1-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 110087813
N-[2-(aminomethyl)cyclopentyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 119604468
ethyl (3S)-1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylate
CID 115535610
1-ethyl-2,4-dioxo-N-piperidin-4-yl-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide;dihydrochloride
CID 119389673
1-ethyl-N-(4-methylpentyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 33077897

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate (CID 39297698) is ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(C(C)C)nc3c2c(=O)[nH]c(=O)n3CC)C1.
What is the InChIKey of ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is IDUMUAWXOGSXPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-25-17-16(18(26)23-21(25)29)14(10-15(22-17)12(3)4)19(27)24-9-7-8-13(11-24)20(28)30-6-2/h10,12-13H,5-9,11H2,1-4H3,(H,23,26,29)/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 39297698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).