4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C21H22BBrFN5O4 — CID 158085312

IUPAC4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(F)c2)OC1(C)C.Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BFNO2.C10H7BrN4O2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h5-7H,1-4H3;1-5H,12H2
InChIKeyFNLCWMUBDUNXRH-UHFFFAOYSA-N
MW518.15 g/mol
LogP3.92
Rot. Bonds3

About 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158085312) has the molecular formula C21H22BBrFN5O4 and a molecular weight of 518.15 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID158085312
Molecular FormulaC21H22BBrFN5O4
Molecular Weight518.15 g/mol
Exact Mass517.09
IUPAC Name4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(F)c2)OC1(C)C.Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BFNO2.C10H7BrN4O2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h5-7H,1-4H3;1-5H,12H2
InChIKeyFNLCWMUBDUNXRH-UHFFFAOYSA-N
XLogP3.92
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.15
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Nitro-6-pyrimidin-2-yl-4-(4,4,5,5-tetramethyl-[1,3,2] dioxaborolan-2-yl)-phenylamine
CID 57566583
4-Bromo-2-nitro-6-(pyrimidin-2-yl)benzenamine
CID 57566645
4-bromo-2-nitro-N-phenyl-6-pyrimidin-2-ylaniline
CID 69936163
5-Bromo-2-nitro-3-pyrimidin-2-ylaniline
CID 89362408
4-Bromo-2-nitro-6-pyrimidin-2-ylaniline;2-nitro-6-pyrimidin-2-yl-4-(3,3,4,4-tetramethylborolan-1-yl)aniline
CID 157676421
4-Bromo-2-nitro-6-pyridin-2-ylaniline;4-(5-fluoro-3-pyridinyl)-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158033574
4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
CID 158716612
4-Bromo-2-nitro-6-pyrimidin-2-ylaniline;2-nitro-6-pyrimidin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158985307
N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
CID 160166065
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 160746045
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;4-bromo-N-tert-butyl-2-nitroaniline;4-bromo-1-fluoro-2-nitrobenzene;5-[4-(tert-butylamino)-3-nitrophenyl]pyrimidin-2-amine;2-methylpropan-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 161786052
Potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;2-methyl-6-nitroaniline;2-methylpropan-2-olate
CID 161894100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158085312) is 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cncc(F)c2)OC1(C)C.Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is FNLCWMUBDUNXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BFNO2.C10H7BrN4O2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h5-7H,1-4H3;1-5H,12H2.
What are the key properties of 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 518.15 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158085312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).