4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine

C20H19N3O4 — CID 23479317

IUPAC4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
SMILESCCc1ccc(Oc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-4-15-5-7-16(8-6-15)26-19-18(23(24)25)20(22-12-21-19)27-17-10-13(2)9-14(3)11-17/h5-12H,4H2,1-3H3
InChIKeyURFYESABZJXPIE-UHFFFAOYSA-N
MW365.39 g/mol
LogP5.15
Rot. Bonds6

About 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine

4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine (PubChem CID 23479317) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
PubChem CID23479317
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
SMILESCCc1ccc(Oc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-4-15-5-7-16(8-6-15)26-19-18(23(24)25)20(22-12-21-19)27-17-10-13(2)9-14(3)11-17/h5-12H,4H2,1-3H3
InChIKeyURFYESABZJXPIE-UHFFFAOYSA-N
XLogP5.15
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 55.15
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-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
2-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23479195
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910
6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527625
ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23479316
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine?
The IUPAC name of 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine (CID 23479317) is 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine is CCc1ccc(Oc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine?
The InChIKey is URFYESABZJXPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-4-15-5-7-16(8-6-15)26-19-18(23(24)25)20(22-12-21-19)27-17-10-13(2)9-14(3)11-17/h5-12H,4H2,1-3H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine?
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine has a molecular weight of 365.39 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 23479317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).