ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate

C21H22N8O4 — CID 169380508

About ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate

ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate (PubChem CID 169380508) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate
• PubChem CID: 169380508
• Molecular Formula: C21H22N8O4
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.18
• IUPAC Name: ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OCC
• InChI: InChI=1S/C21H22N8O4/c1-3-31-14-7-11(5-6-13(14)33-9-15(30)32-4-2)18-16-17(24)12(8-22)19(25)28-20(16)29-21(27-18)26-10-23/h5-7,18H,3-4,9H2,1-2H3,(H6,24,25,26,27,28,29)
• InChIKey: KEGDEABZXAKSCF-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 193.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate (CID 169380508) is ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OCC.

What is the InChIKey of ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate?

The InChIKey is KEGDEABZXAKSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O4/c1-3-31-14-7-11(5-6-13(14)33-9-15(30)32-4-2)18-16-17(24)12(8-22)19(25)28-20(16)29-21(27-18)26-10-23/h5-7,18H,3-4,9H2,1-2H3,(H6,24,25,26,27,28,29).

What are the key properties of ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate?

ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate has a molecular weight of 450.46 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 169380508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).