diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate

C20H18N4O4 — CID 11036225

IUPACdiethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
SMILESCCOC(=O)c1nc(C(=O)OCC)c2c(C#N)cn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H18N4O4/c1-3-27-19(25)16-15-14(10-21)12-24(11-13-8-6-5-7-9-13)18(15)23-17(22-16)20(26)28-4-2/h5-9,12H,3-4,11H2,1-2H3
InChIKeyCVTDVCHUPYJWQM-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.70
Rot. Bonds6

About diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate

diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate (PubChem CID 11036225) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
PubChem CID11036225
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namediethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
SMILESCCOC(=O)c1nc(C(=O)OCC)c2c(C#N)cn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H18N4O4/c1-3-27-19(25)16-15-14(10-21)12-24(11-13-8-6-5-7-9-13)18(15)23-17(22-16)20(26)28-4-2/h5-9,12H,3-4,11H2,1-2H3
InChIKeyCVTDVCHUPYJWQM-UHFFFAOYSA-N
XLogP2.70
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
CID 23033066
ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate
CID 86617351
ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate
CID 68506612
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
diethyl 7-methylpyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
CID 131864954
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532

Frequently Asked Questions

What is the IUPAC name of diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate?
The IUPAC name of diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate (CID 11036225) is diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate is CCOC(=O)c1nc(C(=O)OCC)c2c(C#N)cn(Cc3ccccc3)c2n1.
What is the InChIKey of diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate?
The InChIKey is CVTDVCHUPYJWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-3-27-19(25)16-15-14(10-21)12-24(11-13-8-6-5-7-9-13)18(15)23-17(22-16)20(26)28-4-2/h5-9,12H,3-4,11H2,1-2H3.
What are the key properties of diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate?
diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate has a molecular weight of 378.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate is sourced from PubChem (CID 11036225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).