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

C26H26BBrN8O6 — CID 158985307

IUPAC4-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
SMILESCC1(C)OB(c2cc(-c3ncccn3)c(N)c([N+](=O)[O-])c2)OC1(C)C.Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19BN4O4.C10H7BrN4O2/c1-15(2)16(3,4)25-17(24-15)10-8-11(14-19-6-5-7-20-14)13(18)12(9-10)21(22)23;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h5-9H,18H2,1-4H3;1-5H,12H2
InChIKeyJPMRFKOUMURXIC-UHFFFAOYSA-N
MW637.26 g/mol
LogP4.33
Rot. Bonds5

About 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

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 (PubChem CID 158985307) has the molecular formula C26H26BBrN8O6 and a molecular weight of 637.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158985307
Molecular FormulaC26H26BBrN8O6
Molecular Weight637.26 g/mol
Exact Mass636.13
IUPAC Name4-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
SMILESCC1(C)OB(c2cc(-c3ncccn3)c(N)c([N+](=O)[O-])c2)OC1(C)C.Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19BN4O4.C10H7BrN4O2/c1-15(2)16(3,4)25-17(24-15)10-8-11(14-19-6-5-7-20-14)13(18)12(9-10)21(22)23;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h5-9H,18H2,1-4H3;1-5H,12H2
InChIKeyJPMRFKOUMURXIC-UHFFFAOYSA-N
XLogP4.33
TPSA208.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.26
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158085312
Potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate
CID 158400897
4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
CID 158716612
Potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate
CID 159434646
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cc(-c3ncccn3)c(N)c([N+](=O)[O-])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;2-nitro-6-pyrimidin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is JPMRFKOUMURXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN4O4.C10H7BrN4O2/c1-15(2)16(3,4)25-17(24-15)10-8-11(14-19-6-5-7-20-14)13(18)12(9-10)21(22)23;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h5-9H,18H2,1-4H3;1-5H,12H2.
What are the key properties of 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?
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 has a molecular weight of 637.26 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158985307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).