ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate

C26H24N2O6 — CID 4280668

IUPACethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3cc(OC)c(OC)c(OC)c3)cc12
InChIInChI=1S/C26H24N2O6/c1-5-34-26(30)18-13-21(24(29)16-9-7-6-8-10-16)28-15-27-19(14-20(18)28)17-11-22(31-2)25(33-4)23(12-17)32-3/h6-15H,5H2,1-4H3
InChIKeySSRVZBFPPFIUEE-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.43
Rot. Bonds8

About ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate

ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (PubChem CID 4280668) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
PubChem CID4280668
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Nameethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3cc(OC)c(OC)c(OC)c3)cc12
InChIInChI=1S/C26H24N2O6/c1-5-34-26(30)18-13-21(24(29)16-9-7-6-8-10-16)28-15-27-19(14-20(18)28)17-11-22(31-2)25(33-4)23(12-17)32-3/h6-15H,5H2,1-4H3
InChIKeySSRVZBFPPFIUEE-UHFFFAOYSA-N
XLogP4.43
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3461787
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 12018432
ethyl 3-(2,4-dimethoxyphenyl)-7-(4-methoxybenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4180564
ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
ethyl 3-(3,4,5-trimethoxybenzoyl)naphtho[2,1-e]indolizine-1-carboxylate
CID 168677969
ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4104333
ethyl 7-benzoyl-3-(3-methoxybenzoyl)indolizine-1-carboxylate
CID 4052671
ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate
CID 15991392
ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109670
(5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-phenylphenyl)methanone
CID 4662902

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (CID 4280668) is ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3cc(OC)c(OC)c(OC)c3)cc12.
What is the InChIKey of ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The InChIKey is SSRVZBFPPFIUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-5-34-26(30)18-13-21(24(29)16-9-7-6-8-10-16)28-15-27-19(14-20(18)28)17-11-22(31-2)25(33-4)23(12-17)32-3/h6-15H,5H2,1-4H3.
What are the key properties of ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is sourced from PubChem (CID 4280668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).