4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C17H10ClF2N7O5 — CID 22536285

IUPAC4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(F)cc2F)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10ClF2N7O5/c18-10-3-1-8(5-13(10)26(29)30)17(28)25-24-16-14(27(31)32)15(21-7-22-16)23-12-4-2-9(19)6-11(12)20/h1-7H,(H,25,28)(H2,21,22,23,24)
InChIKeyRKRLSKWGAWCWAF-UHFFFAOYSA-N
MW465.76 g/mol
LogP3.73
Rot. Bonds7

About 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22536285) has the molecular formula C17H10ClF2N7O5 and a molecular weight of 465.76 g/mol. Its IUPAC name is 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID22536285
Molecular FormulaC17H10ClF2N7O5
Molecular Weight465.76 g/mol
Exact Mass465.04
IUPAC Name4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(F)cc2F)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10ClF2N7O5/c18-10-3-1-8(5-13(10)26(29)30)17(28)25-24-16-14(27(31)32)15(21-7-22-16)23-12-4-2-9(19)6-11(12)20/h1-7H,(H,25,28)(H2,21,22,23,24)
InChIKeyRKRLSKWGAWCWAF-UHFFFAOYSA-N
XLogP3.73
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.76
LogP ≤ 53.73
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-N-(2,5-dichlorophenyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530862
methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528814
N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22536271
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536262
4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23484906
N'-[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536247
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536795
4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22533936
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22536285) is 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is O=C(NNc1ncnc(Nc2ccc(F)cc2F)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is RKRLSKWGAWCWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N7O5/c18-10-3-1-8(5-13(10)26(29)30)17(28)25-24-16-14(27(31)32)15(21-7-22-16)23-12-4-2-9(19)6-11(12)20/h1-7H,(H,25,28)(H2,21,22,23,24).
What are the key properties of 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 465.76 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22536285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).