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

C21H21BrN8O4 — CID 169380538

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

ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate (PubChem CID 169380538) has the molecular formula C21H21BrN8O4 and a molecular weight of 529.36 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate
• PubChem CID: 169380538
• Molecular Formula: C21H21BrN8O4
• Molecular Weight: 529.36 g/mol
• Exact Mass: 528.09
• IUPAC Name: ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OCC
• InChI: InChI=1S/C21H21BrN8O4/c1-3-32-13-6-10(5-12(22)18(13)34-8-14(31)33-4-2)17-15-16(25)11(7-23)19(26)29-20(15)30-21(28-17)27-9-24/h5-6,17H,3-4,8H2,1-2H3,(H6,25,26,27,28,29,30)
• InChIKey: FNFJRIVQADZXMW-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 193.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.36
LogP ≤ 5	2.16
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-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate (CID 169380538) is ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OCC.

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

The InChIKey is FNFJRIVQADZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN8O4/c1-3-32-13-6-10(5-12(22)18(13)34-8-14(31)33-4-2)17-15-16(25)11(7-23)19(26)29-20(15)30-21(28-17)27-9-24/h5-6,17H,3-4,8H2,1-2H3,(H6,25,26,27,28,29,30).

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

ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate has a molecular weight of 529.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 169380538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).