methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C19H21N7O3 — CID 143036177

IUPACmethyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCNC(=O)/N=C(\N)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1
InChIInChI=1S/C19H21N7O3/c1-10-5-6-12(16(20)25-19(28)21-3)7-14(10)24-17-15-11(2)13(18(27)29-4)8-26(15)23-9-22-17/h5-9H,1-4H3,(H,22,23,24)(H3,20,21,25,28)
InChIKeyATLSADZPJYLZHK-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.92
Rot. Bonds4

About methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 143036177) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID143036177
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Namemethyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCNC(=O)/N=C(\N)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1
InChIInChI=1S/C19H21N7O3/c1-10-5-6-12(16(20)25-19(28)21-3)7-14(10)24-17-15-11(2)13(18(27)29-4)8-26(15)23-9-22-17/h5-9H,1-4H3,(H,22,23,24)(H3,20,21,25,28)
InChIKeyATLSADZPJYLZHK-UHFFFAOYSA-N
XLogP1.92
TPSA136.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
3-[[6-(2-methoxybenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide
CID 56663286
5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46939848
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
methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 24755251
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
ethyl 4-(5-cyano-2-methylanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 69199583
N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10181353
4-(5-amino-2-methylanilino)-N-ethyl-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 24755389

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 143036177) is methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CNC(=O)/N=C(\N)c1ccc(C)c(Nc2ncnn3cc(C(=O)OC)c(C)c23)c1.
What is the InChIKey of methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is ATLSADZPJYLZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-10-5-6-12(16(20)25-19(28)21-3)7-14(10)24-17-15-11(2)13(18(27)29-4)8-26(15)23-9-22-17/h5-9H,1-4H3,(H,22,23,24)(H3,20,21,25,28).
What are the key properties of methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 143036177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).