2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide

C20H18N8O6 — CID 22535274

IUPAC2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18N8O6/c1-12-4-2-3-5-15(12)20(30)26-25-19-17(28(33)34)18(21-11-22-19)24-23-16(29)10-13-6-8-14(9-7-13)27(31)32/h2-9,11H,10H2,1H3,(H,23,29)(H,26,30)(H2,21,22,24,25)
InChIKeyPQGHSFWSURONLJ-UHFFFAOYSA-N
MW466.41 g/mol
LogP2.04
Rot. Bonds9

About 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide

2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide (PubChem CID 22535274) has the molecular formula C20H18N8O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
PubChem CID22535274
Molecular FormulaC20H18N8O6
Molecular Weight466.41 g/mol
Exact Mass466.13
IUPAC Name2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H18N8O6/c1-12-4-2-3-5-15(12)20(30)26-25-19-17(28(33)34)18(21-11-22-19)24-23-16(29)10-13-6-8-14(9-7-13)27(31)32/h2-9,11H,10H2,1H3,(H,23,29)(H,26,30)(H2,21,22,24,25)
InChIKeyPQGHSFWSURONLJ-UHFFFAOYSA-N
XLogP2.04
TPSA194.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22530676
N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23495322
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22533507
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide
CID 22528417
N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide (CID 22535274) is 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide is Cc1ccccc1C(=O)NNc1ncnc(NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The InChIKey is PQGHSFWSURONLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O6/c1-12-4-2-3-5-15(12)20(30)26-25-19-17(28(33)34)18(21-11-22-19)24-23-16(29)10-13-6-8-14(9-7-13)27(31)32/h2-9,11H,10H2,1H3,(H,23,29)(H,26,30)(H2,21,22,24,25).
What are the key properties of 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide?
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide has a molecular weight of 466.41 g/mol, XLogP of 2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).