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

C18H19N5O4 — CID 24755186

IUPACmethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1
InChIInChI=1S/C18H19N5O4/c1-10-5-6-12(17(24)22-27-4)7-14(10)21-16-15-11(2)13(18(25)26-3)8-23(15)20-9-19-16/h5-9H,1-4H3,(H,22,24)(H,19,20,21)
InChIKeyCOMLWEWLEVAFQD-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.17
Rot. Bonds5

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

methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 24755186) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID24755186
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Namemethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1
InChIInChI=1S/C18H19N5O4/c1-10-5-6-12(17(24)22-27-4)7-14(10)21-16-15-11(2)13(18(25)26-3)8-23(15)20-9-19-16/h5-9H,1-4H3,(H,22,24)(H,19,20,21)
InChIKeyCOMLWEWLEVAFQD-UHFFFAOYSA-N
XLogP2.17
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.17
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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Related Compounds

ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 16726210
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
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-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10139311
N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10181353
N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10140649
5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46939848
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
3-[[6-(2-methoxybenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide
CID 56663286
ethyl 4-(5-cyano-2-methylanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 69199583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 24755186) is methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1.
What is the InChIKey of methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is COMLWEWLEVAFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-10-5-6-12(17(24)22-27-4)7-14(10)21-16-15-11(2)13(18(25)26-3)8-23(15)20-9-19-16/h5-9H,1-4H3,(H,22,24)(H,19,20,21).
What are the key properties of methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.17, 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]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 24755186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).