N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide

C28H27Br2N7O4 — CID 162103193

IUPACN-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].CC(C)C(=O)Nc1ccc(Br)cc1-c1ncccn1
InChIInChI=1S/C14H13BrN4O3.C14H14BrN3O/c1-8(2)14(20)18-12-10(13-16-4-3-5-17-13)6-9(15)7-11(12)19(21)22;1-9(2)14(19)18-12-5-4-10(15)8-11(12)13-16-6-3-7-17-13/h3-8H,1-2H3,(H,18,20);3-9H,1-2H3,(H,18,19)
InChIKeyZFDTYRUZZVMJPA-UHFFFAOYSA-N
MW685.38 g/mol
LogP6.91
Rot. Bonds7

About N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide

N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide (PubChem CID 162103193) has the molecular formula C28H27Br2N7O4 and a molecular weight of 685.38 g/mol. Its IUPAC name is N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide
PubChem CID162103193
Molecular FormulaC28H27Br2N7O4
Molecular Weight685.38 g/mol
Exact Mass683.05
IUPAC NameN-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].CC(C)C(=O)Nc1ccc(Br)cc1-c1ncccn1
InChIInChI=1S/C14H13BrN4O3.C14H14BrN3O/c1-8(2)14(20)18-12-10(13-16-4-3-5-17-13)6-9(15)7-11(12)19(21)22;1-9(2)14(19)18-12-5-4-10(15)8-11(12)13-16-6-3-7-17-13/h3-8H,1-2H3,(H,18,20);3-9H,1-2H3,(H,18,19)
InChIKeyZFDTYRUZZVMJPA-UHFFFAOYSA-N
XLogP6.91
TPSA152.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.38
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

US20250042889, Example 60
CID 175680599
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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide?
The IUPAC name of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide (CID 162103193) is N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide.
What is the SMILES notation for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide?
The canonical SMILES for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide is CC(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].CC(C)C(=O)Nc1ccc(Br)cc1-c1ncccn1.
What is the InChIKey of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide?
The InChIKey is ZFDTYRUZZVMJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3.C14H14BrN3O/c1-8(2)14(20)18-12-10(13-16-4-3-5-17-13)6-9(15)7-11(12)19(21)22;1-9(2)14(19)18-12-5-4-10(15)8-11(12)13-16-6-3-7-17-13/h3-8H,1-2H3,(H,18,20);3-9H,1-2H3,(H,18,19).
What are the key properties of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide?
N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide has a molecular weight of 685.38 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide is sourced from PubChem (CID 162103193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).