2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine

C13H13N3O4 — CID 67236723

IUPAC2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine
SMILESCCOc1cc(Oc2ncc([N+](=O)[O-])cn2)ccc1C
InChIInChI=1S/C13H13N3O4/c1-3-19-12-6-11(5-4-9(12)2)20-13-14-7-10(8-15-13)16(17)18/h4-8H,3H2,1-2H3
InChIKeyYMZUPGQXNNVKKW-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.88
Rot. Bonds5

About 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine

2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine (PubChem CID 67236723) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine
PubChem CID67236723
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine
SMILESCCOc1cc(Oc2ncc([N+](=O)[O-])cn2)ccc1C
InChIInChI=1S/C13H13N3O4/c1-3-19-12-6-11(5-4-9(12)2)20-13-14-7-10(8-15-13)16(17)18/h4-8H,3H2,1-2H3
InChIKeyYMZUPGQXNNVKKW-UHFFFAOYSA-N
XLogP2.88
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
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 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine?
The IUPAC name of 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine (CID 67236723) is 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine?
The canonical SMILES for 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine is CCOc1cc(Oc2ncc([N+](=O)[O-])cn2)ccc1C.
What is the InChIKey of 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine?
The InChIKey is YMZUPGQXNNVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-19-12-6-11(5-4-9(12)2)20-13-14-7-10(8-15-13)16(17)18/h4-8H,3H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine?
2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine has a molecular weight of 275.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 67236723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).