N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C15H18N8O5 — CID 22536028

IUPACN'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCC(C)(C)NNc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N8O5/c1-15(2,3)21-19-13-11(23(27)28)12(16-8-17-13)18-20-14(24)9-5-4-6-10(7-9)22(25)26/h4-8,21H,1-3H3,(H,20,24)(H2,16,17,18,19)
InChIKeyAXFYIKCREROPRA-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.76
Rot. Bonds7

About N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22536028) has the molecular formula C15H18N8O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID22536028
Molecular FormulaC15H18N8O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC NameN'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCC(C)(C)NNc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N8O5/c1-15(2,3)21-19-13-11(23(27)28)12(16-8-17-13)18-20-14(24)9-5-4-6-10(7-9)22(25)26/h4-8,21H,1-3H3,(H,20,24)(H2,16,17,18,19)
InChIKeyAXFYIKCREROPRA-UHFFFAOYSA-N
XLogP1.76
TPSA177.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.76
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-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
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
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
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
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535789
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536031

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22536028) is N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is CC(C)(C)NNc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is AXFYIKCREROPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O5/c1-15(2,3)21-19-13-11(23(27)28)12(16-8-17-13)18-20-14(24)9-5-4-6-10(7-9)22(25)26/h4-8,21H,1-3H3,(H,20,24)(H2,16,17,18,19).
What are the key properties of N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 390.36 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22536028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).