N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide

C24H18BrFN6O3 — CID 22536976

IUPACN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18BrFN6O3/c25-17-11-12-19(18(26)13-17)29-22-21(32(34)35)23(28-14-27-22)30-31-24(33)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H,(H,31,33)(H2,27,28,29,30)
InChIKeyIKAZLKJTADCKIY-UHFFFAOYSA-N
MW537.35 g/mol
LogP5.31
Rot. Bonds8

About N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide

N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (PubChem CID 22536976) has the molecular formula C24H18BrFN6O3 and a molecular weight of 537.35 g/mol. Its IUPAC name is N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
PubChem CID22536976
Molecular FormulaC24H18BrFN6O3
Molecular Weight537.35 g/mol
Exact Mass536.06
IUPAC NameN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18BrFN6O3/c25-17-11-12-19(18(26)13-17)29-22-21(32(34)35)23(28-14-27-22)30-31-24(33)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H,(H,31,33)(H2,27,28,29,30)
InChIKeyIKAZLKJTADCKIY-UHFFFAOYSA-N
XLogP5.31
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.35
LogP ≤ 55.31
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-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536977
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703
N'-[6-(3,4-difluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536999
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531951
N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22533315
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536031
N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530710
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484283
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22532307
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486605

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The IUPAC name of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (CID 22536976) is N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.
What is the SMILES notation for N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The canonical SMILES for N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is O=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])C(c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The InChIKey is IKAZLKJTADCKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN6O3/c25-17-11-12-19(18(26)13-17)29-22-21(32(34)35)23(28-14-27-22)30-31-24(33)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H,(H,31,33)(H2,27,28,29,30).
What are the key properties of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide has a molecular weight of 537.35 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is sourced from PubChem (CID 22536976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).