diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide

C15H23BrN4O4 — CID 13126145

IUPACdiethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide
SMILESBr.CCOC(=O)c1c(C(=O)OCC)c(C)n(NC2=NCCN2)c1C
InChIInChI=1S/C15H22N4O4.BrH/c1-5-22-13(20)11-9(3)19(18-15-16-7-8-17-15)10(4)12(11)14(21)23-6-2;/h5-8H2,1-4H3,(H2,16,17,18);1H
InChIKeyWJBHZKIWMVQULZ-UHFFFAOYSA-N
MW403.28 g/mol
LogP1.54
Rot. Bonds5

About diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide

diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide (PubChem CID 13126145) has the molecular formula C15H23BrN4O4 and a molecular weight of 403.28 g/mol. Its IUPAC name is diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide.

Molecular Properties

Compound Namediethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide
PubChem CID13126145
Molecular FormulaC15H23BrN4O4
Molecular Weight403.28 g/mol
Exact Mass402.09
IUPAC Namediethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide
SMILESBr.CCOC(=O)c1c(C(=O)OCC)c(C)n(NC2=NCCN2)c1C
InChIInChI=1S/C15H22N4O4.BrH/c1-5-22-13(20)11-9(3)19(18-15-16-7-8-17-15)10(4)12(11)14(21)23-6-2;/h5-8H2,1-4H3,(H2,16,17,18);1H
InChIKeyWJBHZKIWMVQULZ-UHFFFAOYSA-N
XLogP1.54
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide?
The IUPAC name of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide (CID 13126145) is diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide.
What is the SMILES notation for diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide?
The canonical SMILES for diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide is Br.CCOC(=O)c1c(C(=O)OCC)c(C)n(NC2=NCCN2)c1C.
What is the InChIKey of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide?
The InChIKey is WJBHZKIWMVQULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4.BrH/c1-5-22-13(20)11-9(3)19(18-15-16-7-8-17-15)10(4)12(11)14(21)23-6-2;/h5-8H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide?
diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide has a molecular weight of 403.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide is sourced from PubChem (CID 13126145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).