1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

C20H18N4O4 — CID 23479127

IUPAC1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O4/c1-12-7-13(2)9-17(8-12)28-20-18(24(26)27)19(21-11-22-20)23-16-6-4-5-15(10-16)14(3)25/h4-11H,1-3H3,(H,21,22,23)
InChIKeyLKGJIZYUJDWTBY-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.74
Rot. Bonds6

About 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 23479127) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID23479127
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O4/c1-12-7-13(2)9-17(8-12)28-20-18(24(26)27)19(21-11-22-20)23-16-6-4-5-15(10-16)14(3)25/h4-11H,1-3H3,(H,21,22,23)
InChIKeyLKGJIZYUJDWTBY-UHFFFAOYSA-N
XLogP4.74
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
1-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23479186
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525
ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23479316

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 23479127) is 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(Oc3cc(C)cc(C)c3)c2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is LKGJIZYUJDWTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-7-13(2)9-17(8-12)28-20-18(24(26)27)19(21-11-22-20)23-16-6-4-5-15(10-16)14(3)25/h4-11H,1-3H3,(H,21,22,23).
What are the key properties of 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 378.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 23479127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).