4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide

C25H22Br2N8O5 — CID 158716612

IUPAC4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN4O3.C10H7BrN4O2/c1-15(2,3)14(21)19-12-10(13-17-5-4-6-18-13)7-9(16)8-11(12)20(22)23;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h4-8H,1-3H3,(H,19,21);1-5H,12H2
InChIKeyIJJVMYRKPNLSBV-UHFFFAOYSA-N
MW674.31 g/mol
LogP6.20
Rot. Bonds5

About 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide

4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide (PubChem CID 158716612) has the molecular formula C25H22Br2N8O5 and a molecular weight of 674.31 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
PubChem CID158716612
Molecular FormulaC25H22Br2N8O5
Molecular Weight674.31 g/mol
Exact Mass672.01
IUPAC Name4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN4O3.C10H7BrN4O2/c1-15(2,3)14(21)19-12-10(13-17-5-4-6-18-13)7-9(16)8-11(12)20(22)23;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h4-8H,1-3H3,(H,19,21);1-5H,12H2
InChIKeyIJJVMYRKPNLSBV-UHFFFAOYSA-N
XLogP6.20
TPSA192.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.31
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-Bromo-2-nitro-6-pyrimidin-2-yl-phenyl)-2,2-dimethyl-propionamide
CID 57566529
4-Bromo-2-nitro-6-(pyrimidin-2-yl)benzenamine
CID 57566645
N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide
CID 58046576
4-bromo-2-nitro-N-phenyl-6-pyrimidin-2-ylaniline
CID 69936163
N-(2-amino-4-bromo-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
CID 89172260
5-Bromo-2-nitro-3-pyrimidin-2-ylaniline
CID 89362408
N-[4-bromo-2-(5-methylpyrimidin-2-yl)-6-nitrophenyl]-2,2-dimethylpropanamide
CID 89429246
N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane
CID 145168750
N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide
CID 157232339
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-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide?
The IUPAC name of 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide (CID 158716612) is 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide?
The canonical SMILES for 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide?
The InChIKey is IJJVMYRKPNLSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3.C10H7BrN4O2/c1-15(2,3)14(21)19-12-10(13-17-5-4-6-18-13)7-9(16)8-11(12)20(22)23;11-6-4-7(10-13-2-1-3-14-10)9(12)8(5-6)15(16)17/h4-8H,1-3H3,(H,19,21);1-5H,12H2.
What are the key properties of 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide?
4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide has a molecular weight of 674.31 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 158716612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).