N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C25H20N8O6 — CID 22536019

IUPACN'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20N8O6/c34-24(18-12-7-13-19(14-18)32(36)37)30-28-22-21(33(38)39)23(27-15-26-22)29-31-25(35)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,30,34)(H,31,35)(H2,26,27,28,29)
InChIKeyFZLWIZMDVVXWRT-UHFFFAOYSA-N
MW528.49 g/mol
LogP3.33
Rot. Bonds10

About N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22536019) has the molecular formula C25H20N8O6 and a molecular weight of 528.49 g/mol. Its IUPAC name is N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID22536019
Molecular FormulaC25H20N8O6
Molecular Weight528.49 g/mol
Exact Mass528.15
IUPAC NameN'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20N8O6/c34-24(18-12-7-13-19(14-18)32(36)37)30-28-22-21(33(38)39)23(27-15-26-22)29-31-25(35)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,30,34)(H,31,35)(H2,26,27,28,29)
InChIKeyFZLWIZMDVVXWRT-UHFFFAOYSA-N
XLogP3.33
TPSA194.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 53.33
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

N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22530685
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489983
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536977
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23488375
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23480901
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22536019) is N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is O=C(NNc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is FZLWIZMDVVXWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O6/c34-24(18-12-7-13-19(14-18)32(36)37)30-28-22-21(33(38)39)23(27-15-26-22)29-31-25(35)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,30,34)(H,31,35)(H2,26,27,28,29).
What are the key properties of N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 528.49 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22536019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).