2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C17H10Cl3FN6O3 — CID 22536417

IUPAC2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl3FN6O3/c18-8-1-3-10(11(19)5-8)17(28)26-25-16-14(27(29)30)15(22-7-23-16)24-9-2-4-13(21)12(20)6-9/h1-7H,(H,26,28)(H2,22,23,24,25)
InChIKeyYRIGHENMMBLXSA-UHFFFAOYSA-N
MW471.66 g/mol
LogP4.98
Rot. Bonds6

About 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22536417) has the molecular formula C17H10Cl3FN6O3 and a molecular weight of 471.66 g/mol. Its IUPAC name is 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22536417
Molecular FormulaC17H10Cl3FN6O3
Molecular Weight471.66 g/mol
Exact Mass469.99
IUPAC Name2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl3FN6O3/c18-8-1-3-10(11(19)5-8)17(28)26-25-16-14(27(29)30)15(22-7-23-16)24-9-2-4-13(21)12(20)6-9/h1-7H,(H,26,28)(H2,22,23,24,25)
InChIKeyYRIGHENMMBLXSA-UHFFFAOYSA-N
XLogP4.98
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 54.98
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

2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide
CID 22536432
2,4-dichloro-N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22534722
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486379
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478781
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086
6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22536417) is 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is YRIGHENMMBLXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3FN6O3/c18-8-1-3-10(11(19)5-8)17(28)26-25-16-14(27(29)30)15(22-7-23-16)24-9-2-4-13(21)12(20)6-9/h1-7H,(H,26,28)(H2,22,23,24,25).
What are the key properties of 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 471.66 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).