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

C24H19N3O5 — CID 4109223

IUPACethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C24H19N3O5/c1-3-32-24(29)19-12-22(23(28)17-5-4-6-18(11-17)27(30)31)26-14-25-20(13-21(19)26)16-9-7-15(2)8-10-16/h4-14H,3H2,1-2H3
InChIKeyYREDKADEGIMWIN-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.63
Rot. Bonds6

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

ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (PubChem CID 4109223) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
PubChem CID4109223
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Nameethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C24H19N3O5/c1-3-32-24(29)19-12-22(23(28)17-5-4-6-18(11-17)27(30)31)26-14-25-20(13-21(19)26)16-9-7-15(2)8-10-16/h4-14H,3H2,1-2H3
InChIKeyYREDKADEGIMWIN-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-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109670
ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3461787
2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
CID 170895716
ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4072689
methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
CID 5048123
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 4532121
ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 12018432
ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4104333
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (CID 4109223) is ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(C)cc3)cc12.
What is the InChIKey of ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The InChIKey is YREDKADEGIMWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-3-32-24(29)19-12-22(23(28)17-5-4-6-18(11-17)27(30)31)26-14-25-20(13-21(19)26)16-9-7-15(2)8-10-16/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
ethyl 3-(4-methylphenyl)-7-(3-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-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is sourced from PubChem (CID 4109223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).