1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine

C18H16N6O5 — CID 23479186

IUPAC1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
SMILESCc1cc(C)cc(Oc2ncnc(NNc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O5/c1-11-7-12(2)9-15(8-11)29-18-16(24(27)28)17(19-10-20-18)22-21-13-3-5-14(6-4-13)23(25)26/h3-10,21H,1-2H3,(H,19,20,22)
InChIKeyNKQIULYNNPPAJB-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.14
Rot. Bonds7

About 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine

1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine (PubChem CID 23479186) has the molecular formula C18H16N6O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine.

Molecular Properties

Compound Name1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
PubChem CID23479186
Molecular FormulaC18H16N6O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Name1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
SMILESCc1cc(C)cc(Oc2ncnc(NNc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O5/c1-11-7-12(2)9-15(8-11)29-18-16(24(27)28)17(19-10-20-18)22-21-13-3-5-14(6-4-13)23(25)26/h3-10,21H,1-2H3,(H,19,20,22)
InChIKeyNKQIULYNNPPAJB-UHFFFAOYSA-N
XLogP4.14
TPSA145.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
2-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23479195
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
1-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23493958
1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479127
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
1-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]-2-phenylhydrazine
CID 22526624
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine?
The IUPAC name of 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine (CID 23479186) is 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine.
What is the SMILES notation for 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine?
The canonical SMILES for 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine is Cc1cc(C)cc(Oc2ncnc(NNc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine?
The InChIKey is NKQIULYNNPPAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5/c1-11-7-12(2)9-15(8-11)29-18-16(24(27)28)17(19-10-20-18)22-21-13-3-5-14(6-4-13)23(25)26/h3-10,21H,1-2H3,(H,19,20,22).
What are the key properties of 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine?
1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine has a molecular weight of 396.36 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine is sourced from PubChem (CID 23479186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).