N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

C17H11BrClFN6O3 — CID 22536188

IUPACN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H11BrClFN6O3/c18-10-4-5-13(12(20)7-10)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)9-2-1-3-11(19)6-9/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeyAUWFRCZAFYJOGX-UHFFFAOYSA-N
MW481.67 g/mol
LogP4.44
Rot. Bonds6

About N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 22536188) has the molecular formula C17H11BrClFN6O3 and a molecular weight of 481.67 g/mol. Its IUPAC name is N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID22536188
Molecular FormulaC17H11BrClFN6O3
Molecular Weight481.67 g/mol
Exact Mass479.97
IUPAC NameN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H11BrClFN6O3/c18-10-4-5-13(12(20)7-10)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)9-2-1-3-11(19)6-9/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeyAUWFRCZAFYJOGX-UHFFFAOYSA-N
XLogP4.44
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.44
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-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536031
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536285
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536976
3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532642

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (CID 22536188) is N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is O=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is AUWFRCZAFYJOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClFN6O3/c18-10-4-5-13(12(20)7-10)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)9-2-1-3-11(19)6-9/h1-8H,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 481.67 g/mol, XLogP of 4.44, 6 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]-3-chlorobenzohydrazide is sourced from PubChem (CID 22536188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).