ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C21H25N5O4 — CID 10319429

IUPACethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(C)c(C(=O)NOC)c3)c2c1C(C)C
InChIInChI=1S/C21H25N5O4/c1-6-30-21(28)16-10-26-18(17(16)12(2)3)19(22-11-23-26)24-14-8-7-13(4)15(9-14)20(27)25-29-5/h7-12H,6H2,1-5H3,(H,25,27)(H,22,23,24)
InChIKeyNDYSNQZJNNZBFC-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.37
Rot. Bonds7

About ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 10319429) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID10319429
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(C)c(C(=O)NOC)c3)c2c1C(C)C
InChIInChI=1S/C21H25N5O4/c1-6-30-21(28)16-10-26-18(17(16)12(2)3)19(22-11-23-26)24-14-8-7-13(4)15(9-14)20(27)25-29-5/h7-12H,6H2,1-5H3,(H,25,27)(H,22,23,24)
InChIKeyNDYSNQZJNNZBFC-UHFFFAOYSA-N
XLogP3.37
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 10319429) is ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3ccc(C)c(C(=O)NOC)c3)c2c1C(C)C.
What is the InChIKey of ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is NDYSNQZJNNZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-6-30-21(28)16-10-26-18(17(16)12(2)3)19(22-11-23-26)24-14-8-7-13(4)15(9-14)20(27)25-29-5/h7-12H,6H2,1-5H3,(H,25,27)(H,22,23,24).
What are the key properties of ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methoxycarbamoyl)-4-methylanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 10319429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).