ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate

C21H24N6O5S — CID 142435181

IUPACethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOCCNC(=O)C1CN(c2ncc3c(=O)c(C(=O)OCC)cn(-c4nccs4)c3n2)C1
InChIInChI=1S/C21H24N6O5S/c1-3-31-7-5-22-18(29)13-10-26(11-13)20-24-9-14-16(28)15(19(30)32-4-2)12-27(17(14)25-20)21-23-6-8-33-21/h6,8-9,12-13H,3-5,7,10-11H2,1-2H3,(H,22,29)
InChIKeySYKRMQPMRKNDMI-UHFFFAOYSA-N
MW472.53 g/mol
LogP1.00
Rot. Bonds9

About ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 142435181) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID142435181
Molecular FormulaC21H24N6O5S
Molecular Weight472.53 g/mol
Exact Mass472.15
IUPAC Nameethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOCCNC(=O)C1CN(c2ncc3c(=O)c(C(=O)OCC)cn(-c4nccs4)c3n2)C1
InChIInChI=1S/C21H24N6O5S/c1-3-31-7-5-22-18(29)13-10-26(11-13)20-24-9-14-16(28)15(19(30)32-4-2)12-27(17(14)25-20)21-23-6-8-33-21/h6,8-9,12-13H,3-5,7,10-11H2,1-2H3,(H,22,29)
InChIKeySYKRMQPMRKNDMI-UHFFFAOYSA-N
XLogP1.00
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 142435181) is ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOCCNC(=O)C1CN(c2ncc3c(=O)c(C(=O)OCC)cn(-c4nccs4)c3n2)C1.
What is the InChIKey of ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SYKRMQPMRKNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-3-31-7-5-22-18(29)13-10-26(11-13)20-24-9-14-16(28)15(19(30)32-4-2)12-27(17(14)25-20)21-23-6-8-33-21/h6,8-9,12-13H,3-5,7,10-11H2,1-2H3,(H,22,29).
What are the key properties of ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 472.53 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 142435181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).