2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate

C21H18F3N7O4 — CID 175404091

IUPAC2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate
SMILESCOc1cccc2c(-c3cn(Cc4cccc(C(O)(CF)C(F)F)[n+]4C(=O)[O-])nn3)nc(N)nc12
InChIInChI=1S/C21H18F3N7O4/c1-35-14-6-3-5-12-16(26-19(25)27-17(12)14)13-9-30(29-28-13)8-11-4-2-7-15(31(11)20(32)33)21(34,10-22)18(23)24/h2-7,9,18,34H,8,10H2,1H3,(H2-,25,26,27,32,33)
InChIKeyGRQNTLWMPYLBAO-UHFFFAOYSA-N
MW489.41 g/mol
LogP0.43
Rot. Bonds7

About 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate

2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate (PubChem CID 175404091) has the molecular formula C21H18F3N7O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Name2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate
PubChem CID175404091
Molecular FormulaC21H18F3N7O4
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate
SMILESCOc1cccc2c(-c3cn(Cc4cccc(C(O)(CF)C(F)F)[n+]4C(=O)[O-])nn3)nc(N)nc12
InChIInChI=1S/C21H18F3N7O4/c1-35-14-6-3-5-12-16(26-19(25)27-17(12)14)13-9-30(29-28-13)8-11-4-2-7-15(31(11)20(32)33)21(34,10-22)18(23)24/h2-7,9,18,34H,8,10H2,1H3,(H2-,25,26,27,32,33)
InChIKeyGRQNTLWMPYLBAO-UHFFFAOYSA-N
XLogP0.43
TPSA155.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol
CID 146423025
4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine
CID 159766753
2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol
CID 146436662
8-methoxy-4-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]quinazolin-2-amine
CID 135382318
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(2S)-3-hydroxy-3-methylhexan-2-yl]pyridin-2-one
CID 146327290
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 146327370
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(1-methoxypropan-2-yl)pyridin-2-one
CID 146327501
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]pyridin-2-one
CID 146327389
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one
CID 146327496
8-methoxy-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]quinazolin-2-amine;oxolane
CID 142468444
3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one
CID 146327381

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate?
The IUPAC name of 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate (CID 175404091) is 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate.
What is the SMILES notation for 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate?
The canonical SMILES for 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate is COc1cccc2c(-c3cn(Cc4cccc(C(O)(CF)C(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-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate?
The InChIKey is GRQNTLWMPYLBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O4/c1-35-14-6-3-5-12-16(26-19(25)27-17(12)14)13-9-30(29-28-13)8-11-4-2-7-15(31(11)20(32)33)21(34,10-22)18(23)24/h2-7,9,18,34H,8,10H2,1H3,(H2-,25,26,27,32,33).
What are the key properties of 2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate?
2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate has a molecular weight of 489.41 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate is sourced from PubChem (CID 175404091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).