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

C24H19N3O5 — CID 4109670

IUPACethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C24H19N3O5/c1-3-32-24(29)18-12-22(23(28)17-6-4-5-7-20(17)27(30)31)26-14-25-19(13-21(18)26)16-10-8-15(2)9-11-16/h4-14H,3H2,1-2H3
InChIKeyYOCFLWLABDIALB-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.63
Rot. Bonds6

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

ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (PubChem CID 4109670) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
PubChem CID4109670
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Nameethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C24H19N3O5/c1-3-32-24(29)18-12-22(23(28)17-6-4-5-7-20(17)27(30)31)26-14-25-19(13-21(18)26)16-10-8-15(2)9-11-16/h4-14H,3H2,1-2H3
InChIKeyYOCFLWLABDIALB-UHFFFAOYSA-N
XLogP4.63
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3461787
ethyl 3-(2-nitrobenzoyl)-5-pyridin-2-ylindolizine-1-carboxylate
CID 71552134
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 12018432
ethyl 7-(thiophene-2-carbonyl)-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4160728
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
ethyl 2-methyl-3-nitrobenzoate
CID 2985503

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (CID 4109670) is ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc(C)cc3)cc12.
What is the InChIKey of ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The InChIKey is YOCFLWLABDIALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-3-32-24(29)18-12-22(23(28)17-6-4-5-7-20(17)27(30)31)26-14-25-19(13-21(18)26)16-10-8-15(2)9-11-16/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is sourced from PubChem (CID 4109670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).