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

C19H20N6O5S — CID 142434805

IUPAC2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOCCNC(=O)C1CN(c2ncc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1
InChIInChI=1S/C19H20N6O5S/c1-2-30-5-3-20-16(27)11-8-24(9-11)18-22-7-12-14(26)13(17(28)29)10-25(15(12)23-18)19-21-4-6-31-19/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,20,27)(H,28,29)
InChIKeyDIHZRWOWTOCHNL-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.52
Rot. Bonds8

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

2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 142434805) has the molecular formula C19H20N6O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID142434805
Molecular FormulaC19H20N6O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOCCNC(=O)C1CN(c2ncc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1
InChIInChI=1S/C19H20N6O5S/c1-2-30-5-3-20-16(27)11-8-24(9-11)18-22-7-12-14(26)13(17(28)29)10-25(15(12)23-18)19-21-4-6-31-19/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,20,27)(H,28,29)
InChIKeyDIHZRWOWTOCHNL-UHFFFAOYSA-N
XLogP0.52
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 142434805) is 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid is CCOCCNC(=O)C1CN(c2ncc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1.
What is the InChIKey of 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DIHZRWOWTOCHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5S/c1-2-30-5-3-20-16(27)11-8-24(9-11)18-22-7-12-14(26)13(17(28)29)10-25(15(12)23-18)19-21-4-6-31-19/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,20,27)(H,28,29).
What are the key properties of 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 444.47 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethylcarbamoyl)azetidin-1-yl]-5-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 142434805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).