4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine

C17H14N6O2 — CID 110435887

IUPAC4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1nccn1-c1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C17H14N6O2/c1-2-15-18-6-7-22(15)17-13-9-14(21-16(13)19-10-20-17)11-4-3-5-12(8-11)23(24)25/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeyIFIWQCQKXHTPHW-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.28
Rot. Bonds4

About 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 110435887) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID110435887
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1nccn1-c1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C17H14N6O2/c1-2-15-18-6-7-22(15)17-13-9-14(21-16(13)19-10-20-17)11-4-3-5-12(8-11)23(24)25/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeyIFIWQCQKXHTPHW-UHFFFAOYSA-N
XLogP3.28
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 110435887) is 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine is CCc1nccn1-c1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is IFIWQCQKXHTPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c1-2-15-18-6-7-22(15)17-13-9-14(21-16(13)19-10-20-17)11-4-3-5-12(8-11)23(24)25/h3-10H,2H2,1H3,(H,19,20,21).
What are the key properties of 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 334.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylimidazol-1-yl)-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 110435887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).