4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine

C13H12FN3O4 — CID 122145633

IUPAC4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine
SMILESCCc1ncnc(Oc2ccc([N+](=O)[O-])c(OC)c2)c1F
InChIInChI=1S/C13H12FN3O4/c1-3-9-12(14)13(16-7-15-9)21-8-4-5-10(17(18)19)11(6-8)20-2/h4-7H,3H2,1-2H3
InChIKeyWRMZSYROVJDDGS-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.89
Rot. Bonds5

About 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine

4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine (PubChem CID 122145633) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine
PubChem CID122145633
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine
SMILESCCc1ncnc(Oc2ccc([N+](=O)[O-])c(OC)c2)c1F
InChIInChI=1S/C13H12FN3O4/c1-3-9-12(14)13(16-7-15-9)21-8-4-5-10(17(18)19)11(6-8)20-2/h4-7H,3H2,1-2H3
InChIKeyWRMZSYROVJDDGS-UHFFFAOYSA-N
XLogP2.89
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.89
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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Related Compounds

4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine
CID 166192494
5-ethyl-6-(4-methoxy-3-nitrophenoxy)pyrimidin-4-amine
CID 103202408
2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde
CID 133421316
5-(6-ethyl-5-fluoropyrimidin-4-yl)oxy-2,3-dihydroinden-1-one
CID 100633134
4-(4-chloro-2-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 131877853
4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
CID 107089340
4-(2-bromo-4-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 63672086
5-methoxy-6-(4-methoxy-3-nitrophenoxy)pyrimidin-4-amine
CID 103202406
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole
CID 22159816
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine?
The IUPAC name of 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine (CID 122145633) is 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine is CCc1ncnc(Oc2ccc([N+](=O)[O-])c(OC)c2)c1F.
What is the InChIKey of 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine?
The InChIKey is WRMZSYROVJDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-3-9-12(14)13(16-7-15-9)21-8-4-5-10(17(18)19)11(6-8)20-2/h4-7H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine?
4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine has a molecular weight of 293.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine is sourced from PubChem (CID 122145633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).