N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C25H21N7O5 — CID 23488375

IUPACN'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N7O5/c33-25(20-12-7-13-21(14-20)31(34)35)29-28-23-22(32(36)37)24(27-17-26-23)30(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,29,33)(H,26,27,28)
InChIKeyWBOMLTVDWHDOGY-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.26
Rot. Bonds10

About N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 23488375) has the molecular formula C25H21N7O5 and a molecular weight of 499.49 g/mol. Its IUPAC name is N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID23488375
Molecular FormulaC25H21N7O5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC NameN'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N7O5/c33-25(20-12-7-13-21(14-20)31(34)35)29-28-23-22(32(36)37)24(27-17-26-23)30(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,29,33)(H,26,27,28)
InChIKeyWBOMLTVDWHDOGY-UHFFFAOYSA-N
XLogP4.26
TPSA156.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
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

3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489983
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22530685
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536019
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536200
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23493345
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-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039

Frequently Asked Questions

What is the IUPAC name of N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 23488375) is N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is O=C(NNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is WBOMLTVDWHDOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O5/c33-25(20-12-7-13-21(14-20)31(34)35)29-28-23-22(32(36)37)24(27-17-26-23)30(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14,17H,15-16H2,(H,29,33)(H,26,27,28).
What are the key properties of N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 499.49 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 23488375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).