methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C17H17N5O4 — CID 24755247

IUPACmethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)cc23)c1
InChIInChI=1S/C17H17N5O4/c1-10-4-5-11(16(23)21-26-3)6-13(10)20-15-14-7-12(17(24)25-2)8-22(14)19-9-18-15/h4-9H,1-3H3,(H,21,23)(H,18,19,20)
InChIKeyUKOVPDRYJKSKRD-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.86
Rot. Bonds5

About methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 24755247) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID24755247
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Namemethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)cc23)c1
InChIInChI=1S/C17H17N5O4/c1-10-4-5-11(16(23)21-26-3)6-13(10)20-15-14-7-12(17(24)25-2)8-22(14)19-9-18-15/h4-9H,1-3H3,(H,21,23)(H,18,19,20)
InChIKeyUKOVPDRYJKSKRD-UHFFFAOYSA-N
XLogP1.86
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 24755247) is methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)cc23)c1.
What is the InChIKey of methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is UKOVPDRYJKSKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-10-4-5-11(16(23)21-26-3)6-13(10)20-15-14-7-12(17(24)25-2)8-22(14)19-9-18-15/h4-9H,1-3H3,(H,21,23)(H,18,19,20).
What are the key properties of methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 24755247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).