N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C17H12Cl2N6O3 — CID 22530803

IUPACN'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H12Cl2N6O3/c18-11-6-7-12(19)13(8-11)22-15-14(25(27)28)16(21-9-20-15)23-24-17(26)10-4-2-1-3-5-10/h1-9H,(H,24,26)(H2,20,21,22,23)
InChIKeyRABJVSMJXFCLBZ-UHFFFAOYSA-N
MW419.23 g/mol
LogP4.19
Rot. Bonds6

About N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22530803) has the molecular formula C17H12Cl2N6O3 and a molecular weight of 419.23 g/mol. Its IUPAC name is N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22530803
Molecular FormulaC17H12Cl2N6O3
Molecular Weight419.23 g/mol
Exact Mass418.03
IUPAC NameN'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H12Cl2N6O3/c18-11-6-7-12(19)13(8-11)22-15-14(25(27)28)16(21-9-20-15)23-24-17(26)10-4-2-1-3-5-10/h1-9H,(H,24,26)(H2,20,21,22,23)
InChIKeyRABJVSMJXFCLBZ-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'}

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Related Compounds

N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22530819
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535060
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534144
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22534141
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22530803) is N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is RABJVSMJXFCLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O3/c18-11-6-7-12(19)13(8-11)22-15-14(25(27)28)16(21-9-20-15)23-24-17(26)10-4-2-1-3-5-10/h1-9H,(H,24,26)(H2,20,21,22,23).
What are the key properties of N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
N'-[6-(2,5-dichloroanilino)-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 N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22530803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).