2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide

C20H19N7O5 — CID 22536099

IUPAC2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(NNC(=O)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N7O5/c1-32-15-10-6-5-9-14(15)20(29)26-25-19-17(27(30)31)18(21-12-22-19)24-23-16(28)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,23,28)(H,26,29)(H2,21,22,24,25)
InChIKeyPICCHVRVSFHOTE-UHFFFAOYSA-N
MW437.42 g/mol
LogP1.84
Rot. Bonds9

About 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide

2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide (PubChem CID 22536099) has the molecular formula C20H19N7O5 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
PubChem CID22536099
Molecular FormulaC20H19N7O5
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(NNC(=O)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N7O5/c1-32-15-10-6-5-9-14(15)20(29)26-25-19-17(27(30)31)18(21-12-22-19)24-23-16(28)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,23,28)(H,26,29)(H2,21,22,24,25)
InChIKeyPICCHVRVSFHOTE-UHFFFAOYSA-N
XLogP1.84
TPSA160.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.84
H-Bond Donors ≤ 54
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

2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489984
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
N'-[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23482939
2-methoxy-N'-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22534624
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535274
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536122

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide (CID 22536099) is 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide is COc1ccccc1C(=O)NNc1ncnc(NNC(=O)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The InChIKey is PICCHVRVSFHOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O5/c1-32-15-10-6-5-9-14(15)20(29)26-25-19-17(27(30)31)18(21-12-22-19)24-23-16(28)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,23,28)(H,26,29)(H2,21,22,24,25).
What are the key properties of 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide has a molecular weight of 437.42 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).