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

C19H18N8O3 — CID 169378557

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

[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate (PubChem CID 169378557) has the molecular formula C19H18N8O3 and a molecular weight of 406.41 g/mol. Its IUPAC name is [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate
• PubChem CID: 169378557
• Molecular Formula: C19H18N8O3
• Molecular Weight: 406.41 g/mol
• Exact Mass: 406.15
• IUPAC Name: [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate
• SMILES: CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OC(C)=O
• InChI: InChI=1S/C19H18N8O3/c1-3-29-13-6-10(4-5-12(13)30-9(2)28)16-14-15(22)11(7-20)17(23)26-18(14)27-19(25-16)24-8-21/h4-6,16H,3H2,1-2H3,(H6,22,23,24,25,26,27)
• InChIKey: IWIHMCDWUJMOQJ-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.41
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate (CID 169378557) is [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate.

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

The canonical SMILES for [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate is CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OC(C)=O.

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

The InChIKey is IWIHMCDWUJMOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O3/c1-3-29-13-6-10(4-5-12(13)30-9(2)28)16-14-15(22)11(7-20)17(23)26-18(14)27-19(25-16)24-8-21/h4-6,16H,3H2,1-2H3,(H6,22,23,24,25,26,27).

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

[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate has a molecular weight of 406.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate is sourced from PubChem (CID 169378557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).