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

C17H12BrN7O5 — CID 22533079

IUPACN'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12BrN7O5/c18-11-3-5-12(6-4-11)21-15-14(25(29)30)16(20-9-19-15)22-23-17(26)10-1-7-13(8-2-10)24(27)28/h1-9H,(H,23,26)(H2,19,20,21,22)
InChIKeyAJIVBNONUJLSTE-UHFFFAOYSA-N
MW474.23 g/mol
LogP3.56
Rot. Bonds7

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

N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (PubChem CID 22533079) has the molecular formula C17H12BrN7O5 and a molecular weight of 474.23 g/mol. Its IUPAC name is N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
PubChem CID22533079
Molecular FormulaC17H12BrN7O5
Molecular Weight474.23 g/mol
Exact Mass473.01
IUPAC NameN'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12BrN7O5/c18-11-3-5-12(6-4-11)21-15-14(25(29)30)16(20-9-19-15)22-23-17(26)10-1-7-13(8-2-10)24(27)28/h1-9H,(H,23,26)(H2,19,20,21,22)
InChIKeyAJIVBNONUJLSTE-UHFFFAOYSA-N
XLogP3.56
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.23
LogP ≤ 53.56
H-Bond Donors ≤ 53
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

4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486576
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 23486160
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526842
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22531067
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22535448

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (CID 22533079) is N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is O=C(NNc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The InChIKey is AJIVBNONUJLSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN7O5/c18-11-3-5-12(6-4-11)21-15-14(25(29)30)16(20-9-19-15)22-23-17(26)10-1-7-13(8-2-10)24(27)28/h1-9H,(H,23,26)(H2,19,20,21,22).
What are the key properties of N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide has a molecular weight of 474.23 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is sourced from PubChem (CID 22533079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).