4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide

C23H17BrN6O4 — CID 22535497

IUPAC4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN6O4/c24-16-8-6-15(7-9-16)23(31)29-28-22-20(30(32)33)21(25-14-26-22)27-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,25,26,27,28)
InChIKeyWRGXBSNYZVUHPE-UHFFFAOYSA-N
MW521.33 g/mol
LogP5.44
Rot. Bonds8

About 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide

4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22535497) has the molecular formula C23H17BrN6O4 and a molecular weight of 521.33 g/mol. Its IUPAC name is 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
PubChem CID22535497
Molecular FormulaC23H17BrN6O4
Molecular Weight521.33 g/mol
Exact Mass520.05
IUPAC Name4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN6O4/c24-16-8-6-15(7-9-16)23(31)29-28-22-20(30(32)33)21(25-14-26-22)27-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,25,26,27,28)
InChIKeyWRGXBSNYZVUHPE-UHFFFAOYSA-N
XLogP5.44
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.33
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
4-N-(5-bromo-2-pyridinyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22531383
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 23486160
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486568
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide (CID 22535497) is 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is WRGXBSNYZVUHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN6O4/c24-16-8-6-15(7-9-16)23(31)29-28-22-20(30(32)33)21(25-14-26-22)27-17-10-12-19(13-11-17)34-18-4-2-1-3-5-18/h1-14H,(H,29,31)(H2,25,26,27,28).
What are the key properties of 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide?
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 521.33 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).