methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C18H20N6O4 — CID 24755251

IUPACmethyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)OC)c(C)c23)c1
InChIInChI=1S/C18H20N6O4/c1-10-5-6-12(17(25)23-28-4)7-13(10)21-16-15-11(2)14(22-18(26)27-3)8-24(15)20-9-19-16/h5-9H,1-4H3,(H,22,26)(H,23,25)(H,19,20,21)
InChIKeyJPSIYNJNZMDXPT-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.56
Rot. Bonds5

About methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 24755251) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID24755251
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Namemethyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)OC)c(C)c23)c1
InChIInChI=1S/C18H20N6O4/c1-10-5-6-12(17(25)23-28-4)7-13(10)21-16-15-11(2)14(22-18(26)27-3)8-24(15)20-9-19-16/h5-9H,1-4H3,(H,22,26)(H,23,25)(H,19,20,21)
InChIKeyJPSIYNJNZMDXPT-UHFFFAOYSA-N
XLogP2.56
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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
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-[(2,5-dimethylpyrazol-3-yl)carbamoyl]-2-methylanilino]-N-ethyl-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58780436
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
3-[[6-(2-methoxybenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide
CID 56663286
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002351

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 24755251) is methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)OC)c(C)c23)c1.
What is the InChIKey of methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is JPSIYNJNZMDXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-10-5-6-12(17(25)23-28-4)7-13(10)21-16-15-11(2)14(22-18(26)27-3)8-24(15)20-9-19-16/h5-9H,1-4H3,(H,22,26)(H,23,25)(H,19,20,21).
What are the key properties of methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 384.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 24755251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).