ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

C21H25N5O4 — CID 70327074

IUPACethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
SMILESCCCOC(=O)Nc1ccc(C)c(Nc2nncc3cc(C(=O)OCC)c(C)n23)c1
InChIInChI=1S/C21H25N5O4/c1-5-9-30-21(28)23-15-8-7-13(3)18(10-15)24-20-25-22-12-16-11-17(14(4)26(16)20)19(27)29-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,28)(H,24,25)
InChIKeyGIKPXMOTLPZVEU-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.22
Rot. Bonds7

About ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate (PubChem CID 70327074) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
PubChem CID70327074
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
SMILESCCCOC(=O)Nc1ccc(C)c(Nc2nncc3cc(C(=O)OCC)c(C)n23)c1
InChIInChI=1S/C21H25N5O4/c1-5-9-30-21(28)23-15-8-7-13(3)18(10-15)24-20-25-22-12-16-11-17(14(4)26(16)20)19(27)29-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,28)(H,24,25)
InChIKeyGIKPXMOTLPZVEU-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
CID 159322744
propyl N-(4-fluoro-3-methylphenyl)carbamate
CID 59576509
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
[4-(propoxycarbonylamino)phenyl]carbamic acid
CID 70130219
methyl 2-hydroxy-4-(propoxycarbonylamino)benzoate
CID 139715221
propyl N-(2H-benzotriazol-5-yl)carbamate
CID 135188444
ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate
CID 160769835
ethyl 1-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8003594
O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate
CID 118643367
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
ethyl 4-[2-(hydrazinecarbonyloxy)ethoxycarbonylamino]benzoate
CID 70810353
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The IUPAC name of ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate (CID 70327074) is ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate is CCCOC(=O)Nc1ccc(C)c(Nc2nncc3cc(C(=O)OCC)c(C)n23)c1.
What is the InChIKey of ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The InChIKey is GIKPXMOTLPZVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-5-9-30-21(28)23-15-8-7-13(3)18(10-15)24-20-25-22-12-16-11-17(14(4)26(16)20)19(27)29-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,28)(H,24,25).
What are the key properties of ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-[2-methyl-5-(propoxycarbonylamino)anilino]pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate is sourced from PubChem (CID 70327074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).