N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide

C20H19N5O5 — CID 22536525

IUPACN'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCCc1ccc(Oc2ncnc(NNC(=O)c3ccc(OC)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O5/c1-3-13-4-8-16(9-5-13)30-20-17(25(27)28)18(21-12-22-20)23-24-19(26)14-6-10-15(29-2)11-7-14/h4-12H,3H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyLAMYHANXGRYVGC-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.51
Rot. Bonds8

About N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide

N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (PubChem CID 22536525) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
PubChem CID22536525
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCCc1ccc(Oc2ncnc(NNC(=O)c3ccc(OC)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O5/c1-3-13-4-8-16(9-5-13)30-20-17(25(27)28)18(21-12-22-20)23-24-19(26)14-6-10-15(29-2)11-7-14/h4-12H,3H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyLAMYHANXGRYVGC-UHFFFAOYSA-N
XLogP3.51
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
N'-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536818
N'-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537087
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22537013
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
N'-(5-nitro-6-phenoxypyrimidin-4-yl)pyridine-4-carbohydrazide
CID 22536554

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (CID 22536525) is N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is CCc1ccc(Oc2ncnc(NNC(=O)c3ccc(OC)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The InChIKey is LAMYHANXGRYVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-3-13-4-8-16(9-5-13)30-20-17(25(27)28)18(21-12-22-20)23-24-19(26)14-6-10-15(29-2)11-7-14/h4-12H,3H2,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide has a molecular weight of 409.40 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 22536525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).