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

C17H11ClF2N6O3 — CID 22535552

IUPACN'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H11ClF2N6O3/c18-12-7-11(5-6-13(12)20)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)9-1-3-10(19)4-2-9/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeySHOFVFSZLFVPAZ-UHFFFAOYSA-N
MW420.76 g/mol
LogP3.82
Rot. Bonds6

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

N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide (PubChem CID 22535552) has the molecular formula C17H11ClF2N6O3 and a molecular weight of 420.76 g/mol. Its IUPAC name is N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
PubChem CID22535552
Molecular FormulaC17H11ClF2N6O3
Molecular Weight420.76 g/mol
Exact Mass420.05
IUPAC NameN'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H11ClF2N6O3/c18-12-7-11(5-6-13(12)20)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)9-1-3-10(19)4-2-9/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeySHOFVFSZLFVPAZ-UHFFFAOYSA-N
XLogP3.82
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.76
LogP ≤ 53.82
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 N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide 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'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
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 N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide (CID 22535552) is N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide is O=C(NNc1ncnc(Nc2ccc(F)c(Cl)c2)c1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?
The InChIKey is SHOFVFSZLFVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N6O3/c18-12-7-11(5-6-13(12)20)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)9-1-3-10(19)4-2-9/h1-8H,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide has a molecular weight of 420.76 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide is sourced from PubChem (CID 22535552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).