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

C19H17IN8O4 — CID 169380668

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

methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 169380668) has the molecular formula C19H17IN8O4 and a molecular weight of 548.30 g/mol. Its IUPAC name is methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 169380668
• Molecular Formula: C19H17IN8O4
• Molecular Weight: 548.30 g/mol
• Exact Mass: 548.04
• IUPAC Name: methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OC
• InChI: InChI=1S/C19H17IN8O4/c1-30-11-4-8(3-10(20)16(11)32-6-12(29)31-2)15-13-14(23)9(5-21)17(24)27-18(13)28-19(26-15)25-7-22/h3-4,15H,6H2,1-2H3,(H6,23,24,25,26,27,28)
• InChIKey: IDAUALDFOFDIJJ-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 193.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.30
LogP ≤ 5	1.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate (CID 169380668) is methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OC.

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

The InChIKey is IDAUALDFOFDIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN8O4/c1-30-11-4-8(3-10(20)16(11)32-6-12(29)31-2)15-13-14(23)9(5-21)17(24)27-18(13)28-19(26-15)25-7-22/h3-4,15H,6H2,1-2H3,(H6,23,24,25,26,27,28).

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

methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 548.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 169380668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).