N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide

C72H56Br2Cl4N20O12 — CID 158790991

IUPACN-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide
SMILESNc1cccc(-c2cnc(NC(=O)c3cccc(Cl)c3)[nH]2)c1.Nc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1.Nc1ncccn1.O=C(CBr)c1cccc([N+](=O)[O-])c1.O=C(Cl)c1cccc(Cl)c1.O=C(Nc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1)c1cccc(Cl)c1.O=[N+]([O-])c1cccc(-c2c[n+]3cccnc3[nH]2)c1.[Br-]
InChIInChI=1S/C16H11ClN4O3.C16H13ClN4O.C12H8N4O2.C9H8N4O2.C8H6BrNO3.C7H4Cl2O.C4H5N3.BrH/c17-12-5-1-4-11(7-12)15(22)20-16-18-9-14(19-16)10-3-2-6-13(8-10)21(23)24;17-12-5-1-4-11(7-12)15(22)21-16-19-9-14(20-16)10-3-2-6-13(18)8-10;17-16(18)10-4-1-3-9(7-10)11-8-15-6-2-5-13-12(15)14-11;10-9-11-5-8(12-9)6-2-1-3-7(4-6)13(14)15;9-5-8(11)6-2-1-3-7(4-6)10(12)13;8-6-3-1-2-5(4-6)7(9)10;5-4-6-2-1-3-7-4;/h1-9H,(H2,18,19,20,22);1-9H,18H2,(H2,19,20,21,22);1-8H;1-5H,(H3,10,11,12);1-4H,5H2;1-4H;1-3H,(H2,5,6,7);1H
InChIKeyLUCDIKJHOYAHEM-UHFFFAOYSA-N
MW1694.99 g/mol
LogP12.70
Rot. Bonds15

About N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide

N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide (PubChem CID 158790991) has the molecular formula C72H56Br2Cl4N20O12 and a molecular weight of 1694.99 g/mol. Its IUPAC name is N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide.

Molecular Properties

Compound NameN-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide
PubChem CID158790991
Molecular FormulaC72H56Br2Cl4N20O12
Molecular Weight1694.99 g/mol
Exact Mass1690.15
IUPAC NameN-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide
SMILESNc1cccc(-c2cnc(NC(=O)c3cccc(Cl)c3)[nH]2)c1.Nc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1.Nc1ncccn1.O=C(CBr)c1cccc([N+](=O)[O-])c1.O=C(Cl)c1cccc(Cl)c1.O=C(Nc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1)c1cccc(Cl)c1.O=[N+]([O-])c1cccc(-c2c[n+]3cccnc3[nH]2)c1.[Br-]
InChIInChI=1S/C16H11ClN4O3.C16H13ClN4O.C12H8N4O2.C9H8N4O2.C8H6BrNO3.C7H4Cl2O.C4H5N3.BrH/c17-12-5-1-4-11(7-12)15(22)20-16-18-9-14(19-16)10-3-2-6-13(8-10)21(23)24;17-12-5-1-4-11(7-12)15(22)21-16-19-9-14(20-16)10-3-2-6-13(18)8-10;17-16(18)10-4-1-3-9(7-10)11-8-15-6-2-5-13-12(15)14-11;10-9-11-5-8(12-9)6-2-1-3-7(4-6)13(14)15;9-5-8(11)6-2-1-3-7(4-6)10(12)13;8-6-3-1-2-5(4-6)7(9)10;5-4-6-2-1-3-7-4;/h1-9H,(H2,18,19,20,22);1-9H,18H2,(H2,19,20,21,22);1-8H;1-5H,(H3,10,11,12);1-4H,5H2;1-4H;1-3H,(H2,5,6,7);1H
InChIKeyLUCDIKJHOYAHEM-UHFFFAOYSA-N
XLogP12.70
TPSA487.56 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.99
LogP ≤ 512.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-bromo-1-(4-methyl-3-nitrophenyl)ethanone;2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)aniline;N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-phenylbutanamide;6-methyl-2-(4-methyl-3-nitrophenyl)imidazo[1,2-a]pyrimidine;1-(4-methylphenyl)ethanone;5-methylpyrimidin-2-amine;2-phenylbutanoyl chloride
CID 157202285
2-bromo-1-(3-isocyanophenyl)ethanone;3-[2-[(3-chlorobenzoyl)amino]-1H-imidazol-5-yl]benzamide;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-isocyanophenyl)-1H-imidazol-2-yl]benzamide;2-(3-isocyanophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-isocyanophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide
CID 161900949

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide?
The IUPAC name of N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide (CID 158790991) is N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide.
What is the SMILES notation for N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide?
The canonical SMILES for N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide is Nc1cccc(-c2cnc(NC(=O)c3cccc(Cl)c3)[nH]2)c1.Nc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1.Nc1ncccn1.O=C(CBr)c1cccc([N+](=O)[O-])c1.O=C(Cl)c1cccc(Cl)c1.O=C(Nc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1)c1cccc(Cl)c1.O=[N+]([O-])c1cccc(-c2c[n+]3cccnc3[nH]2)c1.[Br-].
What is the InChIKey of N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide?
The InChIKey is LUCDIKJHOYAHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3.C16H13ClN4O.C12H8N4O2.C9H8N4O2.C8H6BrNO3.C7H4Cl2O.C4H5N3.BrH/c17-12-5-1-4-11(7-12)15(22)20-16-18-9-14(19-16)10-3-2-6-13(8-10)21(23)24;17-12-5-1-4-11(7-12)15(22)21-16-19-9-14(20-16)10-3-2-6-13(18)8-10;17-16(18)10-4-1-3-9(7-10)11-8-15-6-2-5-13-12(15)14-11;10-9-11-5-8(12-9)6-2-1-3-7(4-6)13(14)15;9-5-8(11)6-2-1-3-7(4-6)10(12)13;8-6-3-1-2-5(4-6)7(9)10;5-4-6-2-1-3-7-4;/h1-9H,(H2,18,19,20,22);1-9H,18H2,(H2,19,20,21,22);1-8H;1-5H,(H3,10,11,12);1-4H,5H2;1-4H;1-3H,(H2,5,6,7);1H.
What are the key properties of N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide?
N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide has a molecular weight of 1694.99 g/mol, XLogP of 12.70, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminophenyl)-1H-imidazol-2-yl]-3-chlorobenzamide;2-bromo-1-(3-nitrophenyl)ethanone;3-chlorobenzoyl chloride;3-chloro-N-[5-(3-nitrophenyl)-1H-imidazol-2-yl]benzamide;2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium;5-(3-nitrophenyl)-1H-imidazol-2-amine;pyrimidin-2-amine;bromide is sourced from PubChem (CID 158790991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).