4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C17H12Cl2N6O3 — CID 22532964

IUPAC4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N6O3/c18-11-3-1-10(2-4-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-7-5-12(19)6-8-13/h1-9H,(H,24,26)(H2,20,21,22,23)
InChIKeyJJUJTPDDFXCNMV-UHFFFAOYSA-N
MW419.23 g/mol
LogP4.19
Rot. Bonds6

About 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22532964) has the molecular formula C17H12Cl2N6O3 and a molecular weight of 419.23 g/mol. Its IUPAC name is 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22532964
Molecular FormulaC17H12Cl2N6O3
Molecular Weight419.23 g/mol
Exact Mass418.03
IUPAC Name4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N6O3/c18-11-3-1-10(2-4-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-7-5-12(19)6-8-13/h1-9H,(H,24,26)(H2,20,21,22,23)
InChIKeyJJUJTPDDFXCNMV-UHFFFAOYSA-N
XLogP4.19
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486576
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22531316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22532964) is 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is JJUJTPDDFXCNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O3/c18-11-3-1-10(2-4-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-7-5-12(19)6-8-13/h1-9H,(H,24,26)(H2,20,21,22,23).
What are the key properties of 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 419.23 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22532964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).