N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide

C20H17BrN6O5 — CID 24834297

IUPACN-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide
SMILESCN(C)c1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17BrN6O5/c1-26(2)15-6-4-3-5-14(15)18(28)25-19(29)24-13-7-8-17(16(9-13)27(30)31)32-20-22-10-12(21)11-23-20/h3-11H,1-2H3,(H2,24,25,28,29)
InChIKeyKMPFSUAWEXBLCM-UHFFFAOYSA-N
MW501.30 g/mol
LogP3.97
Rot. Bonds6

About N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide

N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide (PubChem CID 24834297) has the molecular formula C20H17BrN6O5 and a molecular weight of 501.30 g/mol. Its IUPAC name is N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide
PubChem CID24834297
Molecular FormulaC20H17BrN6O5
Molecular Weight501.30 g/mol
Exact Mass500.04
IUPAC NameN-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide
SMILESCN(C)c1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17BrN6O5/c1-26(2)15-6-4-3-5-14(15)18(28)25-19(29)24-13-7-8-17(16(9-13)27(30)31)32-20-22-10-12(21)11-23-20/h3-11H,1-2H3,(H2,24,25,28,29)
InChIKeyKMPFSUAWEXBLCM-UHFFFAOYSA-N
XLogP3.97
TPSA139.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.30
LogP ≤ 53.97
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'}

Analyze N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide 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-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834296
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
CID 15721590
N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
CID 10322174
3-bromo-N-(4-methoxy-3-nitrophenyl)pyridine-2-carboxamide
CID 107519279
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 85237264
2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141267
decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate
CID 15132508
1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
CID 129194170
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
methyl 2-[(4-methoxy-3-nitrophenyl)carbamoyl]benzoate
CID 108785557
5-bromo-2-methoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 2994913
N-[[3-(6-chloropyridazin-3-yl)oxy-4-methylphenyl]carbamoyl]-2-nitrobenzamide
CID 14207780

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide?
The IUPAC name of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide (CID 24834297) is N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide.
What is the SMILES notation for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide?
The canonical SMILES for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide is CN(C)c1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide?
The InChIKey is KMPFSUAWEXBLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O5/c1-26(2)15-6-4-3-5-14(15)18(28)25-19(29)24-13-7-8-17(16(9-13)27(30)31)32-20-22-10-12(21)11-23-20/h3-11H,1-2H3,(H2,24,25,28,29).
What are the key properties of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide?
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide has a molecular weight of 501.30 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide is sourced from PubChem (CID 24834297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).