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

C20H19N3O4 — CID 22539058

IUPAC4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
SMILESCCc1ccc(Oc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-4-15-6-9-16(10-7-15)26-19-18(23(24)25)20(22-12-21-19)27-17-8-5-13(2)14(3)11-17/h5-12H,4H2,1-3H3
InChIKeyGLDCKFHBIGGWJG-UHFFFAOYSA-N
MW365.39 g/mol
LogP5.15
Rot. Bonds6

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

4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine (PubChem CID 22539058) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
PubChem CID22539058
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
SMILESCCc1ccc(Oc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-4-15-6-9-16(10-7-15)26-19-18(23(24)25)20(22-12-21-19)27-17-8-5-13(2)14(3)11-17/h5-12H,4H2,1-3H3
InChIKeyGLDCKFHBIGGWJG-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-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 22527047
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 22526153

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine?
The IUPAC name of 4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine (CID 22539058) is 4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine is CCc1ccc(Oc2ncnc(Oc3ccc(C)c(C)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine?
The InChIKey is GLDCKFHBIGGWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-4-15-6-9-16(10-7-15)26-19-18(23(24)25)20(22-12-21-19)27-17-8-5-13(2)14(3)11-17/h5-12H,4H2,1-3H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine?
4-(3,4-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-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 22539058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).