4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide

C18H11BrClF3N6O3 — CID 23479723

IUPAC4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C18H11BrClF3N6O3/c19-11-4-1-9(2-5-11)17(30)28-27-16-14(29(31)32)15(24-8-25-16)26-13-7-10(18(21,22)23)3-6-12(13)20/h1-8H,(H,28,30)(H2,24,25,26,27)
InChIKeyGNZTVGNVSLHOCZ-UHFFFAOYSA-N
MW531.68 g/mol
LogP5.32
Rot. Bonds6

About 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide

4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23479723) has the molecular formula C18H11BrClF3N6O3 and a molecular weight of 531.68 g/mol. Its IUPAC name is 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23479723
Molecular FormulaC18H11BrClF3N6O3
Molecular Weight531.68 g/mol
Exact Mass529.97
IUPAC Name4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C18H11BrClF3N6O3/c19-11-4-1-9(2-5-11)17(30)28-27-16-14(29(31)32)15(24-8-25-16)26-13-7-10(18(21,22)23)3-6-12(13)20/h1-8H,(H,28,30)(H2,24,25,26,27)
InChIKeyGNZTVGNVSLHOCZ-UHFFFAOYSA-N
XLogP5.32
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.32
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

N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 23479719
4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535472
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479602
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23479723) is 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is GNZTVGNVSLHOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClF3N6O3/c19-11-4-1-9(2-5-11)17(30)28-27-16-14(29(31)32)15(24-8-25-16)26-13-7-10(18(21,22)23)3-6-12(13)20/h1-8H,(H,28,30)(H2,24,25,26,27).
What are the key properties of 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide?
4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 531.68 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23479723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).