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

C16H12N8O5 — CID 23482039

IUPAC3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccncc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N8O5/c25-16(10-2-1-3-12(8-10)23(26)27)22-21-15-13(24(28)29)14(18-9-19-15)20-11-4-6-17-7-5-11/h1-9H,(H,22,25)(H2,17,18,19,20,21)
InChIKeyTZFKWZWGLXRFCL-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.19
Rot. Bonds7

About 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide

3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23482039) has the molecular formula C16H12N8O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID23482039
Molecular FormulaC16H12N8O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccncc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N8O5/c25-16(10-2-1-3-12(8-10)23(26)27)22-21-15-13(24(28)29)14(18-9-19-15)20-11-4-6-17-7-5-11/h1-9H,(H,22,25)(H2,17,18,19,20,21)
InChIKeyTZFKWZWGLXRFCL-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'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22532417
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23480901
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22530685
N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536019
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536031

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide (CID 23482039) is 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccncc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is TZFKWZWGLXRFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O5/c25-16(10-2-1-3-12(8-10)23(26)27)22-21-15-13(24(28)29)14(18-9-19-15)20-11-4-6-17-7-5-11/h1-9H,(H,22,25)(H2,17,18,19,20,21).
What are the key properties of 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide?
3-nitro-N'-[5-nitro-6-(pyridin-4-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 3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23482039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).