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

C24H16ClN3O3 — CID 4104333

IUPACethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C#N)cc2)n2cnc(-c3cccc(Cl)c3)cc12
InChIInChI=1S/C24H16ClN3O3/c1-2-31-24(30)19-11-22(23(29)16-8-6-15(13-26)7-9-16)28-14-27-20(12-21(19)28)17-4-3-5-18(25)10-17/h3-12,14H,2H2,1H3
InChIKeyRWGRTOLZVLMKDG-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.93
Rot. Bonds5

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

ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (PubChem CID 4104333) has the molecular formula C24H16ClN3O3 and a molecular weight of 429.86 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
PubChem CID4104333
Molecular FormulaC24H16ClN3O3
Molecular Weight429.86 g/mol
Exact Mass429.09
IUPAC Nameethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C#N)cc2)n2cnc(-c3cccc(Cl)c3)cc12
InChIInChI=1S/C24H16ClN3O3/c1-2-31-24(30)19-11-22(23(29)16-8-6-15(13-26)7-9-16)28-14-27-20(12-21(19)28)17-4-3-5-18(25)10-17/h3-12,14H,2H2,1H3
InChIKeyRWGRTOLZVLMKDG-UHFFFAOYSA-N
XLogP4.93
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (CID 4104333) is ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(C#N)cc2)n2cnc(-c3cccc(Cl)c3)cc12.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The InChIKey is RWGRTOLZVLMKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O3/c1-2-31-24(30)19-11-22(23(29)16-8-6-15(13-26)7-9-16)28-14-27-20(12-21(19)28)17-4-3-5-18(25)10-17/h3-12,14H,2H2,1H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate has a molecular weight of 429.86 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is sourced from PubChem (CID 4104333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).