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

C18H12ClF3N6O3 — CID 22532638

IUPAC2-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-])c1ccccc1Cl
InChIInChI=1S/C18H12ClF3N6O3/c19-13-7-2-1-6-12(13)17(29)27-26-16-14(28(30)31)15(23-9-24-16)25-11-5-3-4-10(8-11)18(20,21)22/h1-9H,(H,27,29)(H2,23,24,25,26)
InChIKeyDOWDBYCCJODMAC-UHFFFAOYSA-N
MW452.78 g/mol
LogP4.56
Rot. Bonds6

About 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide

2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide (PubChem CID 22532638) has the molecular formula C18H12ClF3N6O3 and a molecular weight of 452.78 g/mol. Its IUPAC name is 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
PubChem CID22532638
Molecular FormulaC18H12ClF3N6O3
Molecular Weight452.78 g/mol
Exact Mass452.06
IUPAC Name2-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-])c1ccccc1Cl
InChIInChI=1S/C18H12ClF3N6O3/c19-13-7-2-1-6-12(13)17(29)27-26-16-14(28(30)31)15(23-9-24-16)25-11-5-3-4-10(8-11)18(20,21)22/h1-9H,(H,27,29)(H2,23,24,25,26)
InChIKeyDOWDBYCCJODMAC-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

3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532642
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
1-[3-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479602
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide (CID 22532638) is 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-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-])c1ccccc1Cl.
What is the InChIKey of 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide?
The InChIKey is DOWDBYCCJODMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6O3/c19-13-7-2-1-6-12(13)17(29)27-26-16-14(28(30)31)15(23-9-24-16)25-11-5-3-4-10(8-11)18(20,21)22/h1-9H,(H,27,29)(H2,23,24,25,26).
What are the key properties of 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide?
2-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 2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22532638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).