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

C17H12F3N7O3 — CID 22536651

IUPACN'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C17H12F3N7O3/c18-17(19,20)11-3-5-12(6-4-11)24-14-13(27(29)30)15(23-9-22-14)25-26-16(28)10-2-1-7-21-8-10/h1-9H,(H,26,28)(H2,22,23,24,25)
InChIKeySHSWPKOETCMXGQ-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.30
Rot. Bonds6

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

N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide (PubChem CID 22536651) has the molecular formula C17H12F3N7O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide
PubChem CID22536651
Molecular FormulaC17H12F3N7O3
Molecular Weight419.32 g/mol
Exact Mass419.10
IUPAC NameN'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C17H12F3N7O3/c18-17(19,20)11-3-5-12(6-4-11)24-14-13(27(29)30)15(23-9-22-14)25-26-16(28)10-2-1-7-21-8-10/h1-9H,(H,26,28)(H2,22,23,24,25)
InChIKeySHSWPKOETCMXGQ-UHFFFAOYSA-N
XLogP3.30
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-butylanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23478544
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22535775
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398
N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536653
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23487391
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480909
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536631
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736

Frequently Asked Questions

What is the IUPAC name of N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide?
The IUPAC name of N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide (CID 22536651) is N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide is O=C(NNc1ncnc(Nc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-])c1cccnc1.
What is the InChIKey of N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide?
The InChIKey is SHSWPKOETCMXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7O3/c18-17(19,20)11-3-5-12(6-4-11)24-14-13(27(29)30)15(23-9-22-14)25-26-16(28)10-2-1-7-21-8-10/h1-9H,(H,26,28)(H2,22,23,24,25).
What are the key properties of N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide?
N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide has a molecular weight of 419.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridine-3-carbohydrazide is sourced from PubChem (CID 22536651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).