3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide

C18H12ClF3N6O3 — CID 22532642

IUPAC3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H12ClF3N6O3/c19-12-5-1-3-10(7-12)17(29)27-26-16-14(28(30)31)15(23-9-24-16)25-13-6-2-4-11(8-13)18(20,21)22/h1-9H,(H,27,29)(H2,23,24,25,26)
InChIKeyFIRHFLCBANTTJD-UHFFFAOYSA-N
MW452.78 g/mol
LogP4.56
Rot. Bonds6

About 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide

3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide (PubChem CID 22532642) has the molecular formula C18H12ClF3N6O3 and a molecular weight of 452.78 g/mol. Its IUPAC name is 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
PubChem CID22532642
Molecular FormulaC18H12ClF3N6O3
Molecular Weight452.78 g/mol
Exact Mass452.06
IUPAC Name3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H12ClF3N6O3/c19-12-5-1-3-10(7-12)17(29)27-26-16-14(28(30)31)15(23-9-24-16)25-13-6-2-4-11(8-13)18(20,21)22/h1-9H,(H,27,29)(H2,23,24,25,26)
InChIKeyFIRHFLCBANTTJD-UHFFFAOYSA-N
XLogP4.56
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.78
LogP ≤ 54.56
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'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532638
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479602
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide (CID 22532642) is 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide?
The InChIKey is FIRHFLCBANTTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6O3/c19-12-5-1-3-10(7-12)17(29)27-26-16-14(28(30)31)15(23-9-24-16)25-13-6-2-4-11(8-13)18(20,21)22/h1-9H,(H,27,29)(H2,23,24,25,26).
What are the key properties of 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide has a molecular weight of 452.78 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22532642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).