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

C18H16N8O4 — CID 169379603

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

2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 169379603) has the molecular formula C18H16N8O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 169379603
• Molecular Formula: C18H16N8O4
• Molecular Weight: 408.38 g/mol
• Exact Mass: 408.13
• IUPAC Name: 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC(=O)O
• InChI: InChI=1S/C18H16N8O4/c1-29-11-4-8(2-3-10(11)30-6-12(27)28)15-13-14(21)9(5-19)16(22)25-17(13)26-18(24-15)23-7-20/h2-4,15H,6H2,1H3,(H,27,28)(H6,21,22,23,24,25,26)
• InChIKey: OMXMSBIAYDRJNH-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 204.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.38
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid (CID 169379603) is 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC(=O)O.

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

The InChIKey is OMXMSBIAYDRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O4/c1-29-11-4-8(2-3-10(11)30-6-12(27)28)15-13-14(21)9(5-19)16(22)25-17(13)26-18(24-15)23-7-20/h2-4,15H,6H2,1H3,(H,27,28)(H6,21,22,23,24,25,26).

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

2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 408.38 g/mol, XLogP of 0.53, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 169379603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).