methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate

C23H22N6O4S — CID 66678906

About methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate

methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate (PubChem CID 66678906) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate
• PubChem CID: 66678906
• Molecular Formula: C23H22N6O4S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.14
• IUPAC Name: methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate
• SMILES: COC(=O)CCc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)[n+]1[O-]
• InChI: InChI=1S/C23H22N6O4S/c1-14(30)26-16-8-6-15(7-9-16)21-19(12-24)22(25)28-23(27-21)34-13-18-5-3-4-17(29(18)32)10-11-20(31)33-2/h3-9H,10-11,13H2,1-2H3,(H,26,30)(H2,25,27,28)
• InChIKey: ZVBWBNVJXCGITR-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 157.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate (CID 66678906) is methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate.

What is the SMILES notation for methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate is COC(=O)CCc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)[n+]1[O-].

What is the InChIKey of methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate?

The InChIKey is ZVBWBNVJXCGITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-14(30)26-16-8-6-15(7-9-16)21-19(12-24)22(25)28-23(27-21)34-13-18-5-3-4-17(29(18)32)10-11-20(31)33-2/h3-9H,10-11,13H2,1-2H3,(H,26,30)(H2,25,27,28).

What are the key properties of methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate?

methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate has a molecular weight of 478.53 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[[4-(4-acetamidophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-1-oxidopyridin-1-ium-2-yl]propanoate is sourced from PubChem (CID 66678906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).