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

C17H11Cl2FN6O3 — CID 22535876

IUPAC2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C17H11Cl2FN6O3/c18-11-4-2-1-3-10(11)17(27)25-24-16-14(26(28)29)15(21-8-22-16)23-9-5-6-13(20)12(19)7-9/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeyVWFJCPMXDJFSRN-UHFFFAOYSA-N
MW437.22 g/mol
LogP4.33
Rot. Bonds6

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

2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535876) has the molecular formula C17H11Cl2FN6O3 and a molecular weight of 437.22 g/mol. Its IUPAC name is 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22535876
Molecular FormulaC17H11Cl2FN6O3
Molecular Weight437.22 g/mol
Exact Mass436.03
IUPAC Name2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C17H11Cl2FN6O3/c18-11-4-2-1-3-10(11)17(27)25-24-16-14(26(28)29)15(21-8-22-16)23-9-5-6-13(20)12(19)7-9/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeyVWFJCPMXDJFSRN-UHFFFAOYSA-N
XLogP4.33
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 54.33
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 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-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

2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532086
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532638
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535876) is 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is VWFJCPMXDJFSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN6O3/c18-11-4-2-1-3-10(11)17(27)25-24-16-14(26(28)29)15(21-8-22-16)23-9-5-6-13(20)12(19)7-9/h1-8H,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 437.22 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).