N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide

C13H12BrN5O3 — CID 133467146

IUPACN-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide
SMILESCN(CC(=O)Nc1ccccc1Br)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C13H12BrN5O3/c1-18(13-15-6-9(7-16-13)19(21)22)8-12(20)17-11-5-3-2-4-10(11)14/h2-7H,8H2,1H3,(H,17,20)
InChIKeyAMXOJGJSZFHSFI-UHFFFAOYSA-N
MW366.18 g/mol
LogP2.22
Rot. Bonds5

About N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide

N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide (PubChem CID 133467146) has the molecular formula C13H12BrN5O3 and a molecular weight of 366.18 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide
PubChem CID133467146
Molecular FormulaC13H12BrN5O3
Molecular Weight366.18 g/mol
Exact Mass365.01
IUPAC NameN-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide
SMILESCN(CC(=O)Nc1ccccc1Br)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C13H12BrN5O3/c1-18(13-15-6-9(7-16-13)19(21)22)8-12(20)17-11-5-3-2-4-10(11)14/h2-7H,8H2,1H3,(H,17,20)
InChIKeyAMXOJGJSZFHSFI-UHFFFAOYSA-N
XLogP2.22
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-bromophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9252615
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
CID 26896533
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
2-[methyl-(5-nitro-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 32679368
N-(2-bromophenyl)-2-(4-nitroanilino)acetamide
CID 4780880
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78788147
methyl N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]acetyl]carbamate
CID 9252610
6-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]pyrazine-2-carboxamide
CID 133352510
N-(2-bromophenyl)-2-[methyl-[2-(methylcarbamoylamino)-2-oxoethyl]amino]acetamide
CID 9252567
N-(2-bromophenyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270507
N-(2-bromophenyl)-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)-methylamino]acetamide
CID 133352514
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide (CID 133467146) is N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide is CN(CC(=O)Nc1ccccc1Br)c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide?
The InChIKey is AMXOJGJSZFHSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O3/c1-18(13-15-6-9(7-16-13)19(21)22)8-12(20)17-11-5-3-2-4-10(11)14/h2-7H,8H2,1H3,(H,17,20).
What are the key properties of N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide?
N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide has a molecular weight of 366.18 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[methyl-(5-nitropyrimidin-2-yl)amino]acetamide is sourced from PubChem (CID 133467146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).