ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

C21H23N5O3 — CID 11516731

IUPACethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1cc2cnnc(Nc3cc(C(=O)NC4CC4)ccc3C)n2c1C
InChIInChI=1S/C21H23N5O3/c1-4-29-20(28)17-10-16-11-22-25-21(26(16)13(17)3)24-18-9-14(6-5-12(18)2)19(27)23-15-7-8-15/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyXGKSIIKYAQBITK-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.16
Rot. Bonds6

About ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate (PubChem CID 11516731) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
PubChem CID11516731
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Nameethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1cc2cnnc(Nc3cc(C(=O)NC4CC4)ccc3C)n2c1C
InChIInChI=1S/C21H23N5O3/c1-4-29-20(28)17-10-16-11-22-25-21(26(16)13(17)3)24-18-9-14(6-5-12(18)2)19(27)23-15-7-8-15/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyXGKSIIKYAQBITK-UHFFFAOYSA-N
XLogP3.16
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The IUPAC name of ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate (CID 11516731) is ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate.
What is the SMILES notation for ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The canonical SMILES for ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate is CCOC(=O)c1cc2cnnc(Nc3cc(C(=O)NC4CC4)ccc3C)n2c1C.
What is the InChIKey of ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The InChIKey is XGKSIIKYAQBITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-4-29-20(28)17-10-16-11-22-25-21(26(16)13(17)3)24-18-9-14(6-5-12(18)2)19(27)23-15-7-8-15/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxylate is sourced from PubChem (CID 11516731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).