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

C19H21N5O4 — CID 16726210

IUPACethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIInChI=1S/C19H21N5O4/c1-5-28-19(26)14-9-24-16(12(14)3)17(20-10-21-24)22-15-8-13(7-6-11(15)2)18(25)23-27-4/h6-10H,5H2,1-4H3,(H,23,25)(H,20,21,22)
InChIKeyHXEFORARMATYKJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.56
Rot. Bonds6

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

ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 16726210) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID16726210
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Nameethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIInChI=1S/C19H21N5O4/c1-5-28-19(26)14-9-24-16(12(14)3)17(20-10-21-24)22-15-8-13(7-6-11(15)2)18(25)23-27-4/h6-10H,5H2,1-4H3,(H,23,25)(H,20,21,22)
InChIKeyHXEFORARMATYKJ-UHFFFAOYSA-N
XLogP2.56
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755186
N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid
CID 22558499
methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 24755251
N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10181353
ethyl 4-(5-cyano-2-methylanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 69199583
4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10139311
5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46939848
N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10140649
methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 143036177
4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10023556
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002351
N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 46938615

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 16726210) is ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C.
What is the InChIKey of ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is HXEFORARMATYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-5-28-19(26)14-9-24-16(12(14)3)17(20-10-21-24)22-15-8-13(7-6-11(15)2)18(25)23-27-4/h6-10H,5H2,1-4H3,(H,23,25)(H,20,21,22).
What are the key properties of ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 16726210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).