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

C20H19ClN8O4 — CID 169380683

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

methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate (PubChem CID 169380683) has the molecular formula C20H19ClN8O4 and a molecular weight of 470.88 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate
• PubChem CID: 169380683
• Molecular Formula: C20H19ClN8O4
• Molecular Weight: 470.88 g/mol
• Exact Mass: 470.12
• IUPAC Name: methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate
• SMILES: COC(=O)C(C)Oc1c(Cl)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OC
• InChI: InChI=1S/C20H19ClN8O4/c1-8(19(30)32-3)33-16-11(21)4-9(5-12(16)31-2)15-13-14(24)10(6-22)17(25)28-18(13)29-20(27-15)26-7-23/h4-5,8,15H,1-3H3,(H6,24,25,26,27,28,29)
• InChIKey: YZZVTKKUTSWMHM-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 193.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.88
LogP ≤ 5	1.66
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 methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate (CID 169380683) is methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate.

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

The canonical SMILES for methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate is COC(=O)C(C)Oc1c(Cl)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OC.

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

The InChIKey is YZZVTKKUTSWMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O4/c1-8(19(30)32-3)33-16-11(21)4-9(5-12(16)31-2)15-13-14(24)10(6-22)17(25)28-18(13)29-20(27-15)26-7-23/h4-5,8,15H,1-3H3,(H6,24,25,26,27,28,29).

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

methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate has a molecular weight of 470.88 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 169380683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).