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

C18H16N8O2 — CID 169380102

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

5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid (PubChem CID 169380102) has the molecular formula C18H16N8O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid
• PubChem CID: 169380102
• Molecular Formula: C18H16N8O2
• Molecular Weight: 376.38 g/mol
• Exact Mass: 376.14
• IUPAC Name: 5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid
• SMILES: Cc1cc(C)c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1C(=O)O
• InChI: InChI=1S/C18H16N8O2/c1-7-3-8(2)10(17(27)28)4-9(7)14-12-13(21)11(5-19)15(22)25-16(12)26-18(24-14)23-6-20/h3-4,14H,1-2H3,(H,27,28)(H6,21,22,23,24,25,26)
• InChIKey: JJTCKHOKTRKKNZ-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 186.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.38
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid (CID 169380102) is 5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid.

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

The canonical SMILES for 5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1C(=O)O.

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

The InChIKey is JJTCKHOKTRKKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O2/c1-7-3-8(2)10(17(27)28)4-9(7)14-12-13(21)11(5-19)15(22)25-16(12)26-18(24-14)23-6-20/h3-4,14H,1-2H3,(H,27,28)(H6,21,22,23,24,25,26).

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

5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid has a molecular weight of 376.38 g/mol, XLogP of 1.37, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 169380102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).