2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid

C21H19F3N7O4+ — CID 169085458

About 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid

2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid (PubChem CID 169085458) has the molecular formula C21H19F3N7O4+ and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid
• PubChem CID: 169085458
• Molecular Formula: C21H19F3N7O4+
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.14
• IUPAC Name: 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid
• SMILES: COc1cccc2c(-c3cn(Cc4cccc([C@](C)(O)C(F)(F)F)[n+]4C(=O)O)nn3)nc(N)nc12
• InChI: InChI=1S/C21H18F3N7O4/c1-20(34,21(22,23)24)15-8-3-5-11(31(15)19(32)33)9-30-10-13(28-29-30)16-12-6-4-7-14(35-2)17(12)27-18(25)26-16/h3-8,10,34H,9H2,1-2H3,(H2-,25,26,27,32,33)/p+1/t20-/m0/s1
• InChIKey: SRIRSDHCWPECOQ-FQEVSTJZSA-O
• XLogP: 2.11
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid?

The IUPAC name of 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid (CID 169085458) is 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid.

What is the SMILES notation for 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid?

The canonical SMILES for 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid is COc1cccc2c(-c3cn(Cc4cccc([C@](C)(O)C(F)(F)F)[n+]4C(=O)O)nn3)nc(N)nc12.

What is the InChIKey of 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid?

The InChIKey is SRIRSDHCWPECOQ-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H18F3N7O4/c1-20(34,21(22,23)24)15-8-3-5-11(31(15)19(32)33)9-30-10-13(28-29-30)16-12-6-4-7-14(35-2)17(12)27-18(25)26-16/h3-8,10,34H,9H2,1-2H3,(H2-,25,26,27,32,33)/p+1/t20-/m0/s1.

What are the key properties of 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid?

2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid has a molecular weight of 490.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid is sourced from PubChem (CID 169085458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).