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

C17H11BrFN7O5 — CID 22536031

IUPACN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11BrFN7O5/c18-10-4-5-13(12(19)7-10)22-15-14(26(30)31)16(21-8-20-15)23-24-17(27)9-2-1-3-11(6-9)25(28)29/h1-8H,(H,24,27)(H2,20,21,22,23)
InChIKeyPCEBGOCEBDZAQO-UHFFFAOYSA-N
MW492.22 g/mol
LogP3.70
Rot. Bonds7

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

N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22536031) has the molecular formula C17H11BrFN7O5 and a molecular weight of 492.22 g/mol. Its IUPAC name is N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID22536031
Molecular FormulaC17H11BrFN7O5
Molecular Weight492.22 g/mol
Exact Mass491.00
IUPAC NameN'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11BrFN7O5/c18-10-4-5-13(12(19)7-10)22-15-14(26(30)31)16(21-8-20-15)23-24-17(27)9-2-1-3-11(6-9)25(28)29/h1-8H,(H,24,27)(H2,20,21,22,23)
InChIKeyPCEBGOCEBDZAQO-UHFFFAOYSA-N
XLogP3.70
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.22
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-chlorobenzohydrazide
CID 22536188
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536976
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22530685
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23480901
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489983

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22536031) is N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is O=C(NNc1ncnc(Nc2ccc(Br)cc2F)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is PCEBGOCEBDZAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN7O5/c18-10-4-5-13(12(19)7-10)22-15-14(26(30)31)16(21-8-20-15)23-24-17(27)9-2-1-3-11(6-9)25(28)29/h1-8H,(H,24,27)(H2,20,21,22,23).
What are the key properties of N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 492.22 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22536031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).