4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide

C16H12N8O5 — CID 22531067

IUPAC4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccccn2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N8O5/c25-16(10-4-6-11(7-5-10)23(26)27)22-21-15-13(24(28)29)14(18-9-19-15)20-12-3-1-2-8-17-12/h1-9H,(H,22,25)(H2,17,18,19,20,21)
InChIKeyXJMBJICBPHZKOZ-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.19
Rot. Bonds7

About 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide

4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22531067) has the molecular formula C16H12N8O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22531067
Molecular FormulaC16H12N8O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccccn2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N8O5/c25-16(10-4-6-11(7-5-10)23(26)27)22-21-15-13(24(28)29)14(18-9-19-15)20-12-3-1-2-8-17-12/h1-9H,(H,22,25)(H2,17,18,19,20,21)
InChIKeyXJMBJICBPHZKOZ-UHFFFAOYSA-N
XLogP2.19
TPSA178.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
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'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22531059
5-nitro-4-N,6-N-dipyridin-2-ylpyrimidine-4,6-diamine
CID 3623508
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22530681
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23487779
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526842

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide (CID 22531067) is 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccccn2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is XJMBJICBPHZKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O5/c25-16(10-4-6-11(7-5-10)23(26)27)22-21-15-13(24(28)29)14(18-9-19-15)20-12-3-1-2-8-17-12/h1-9H,(H,22,25)(H2,17,18,19,20,21).
What are the key properties of 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide?
4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 396.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22531067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).