benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride

C24H22Br2N6O2 — CID 160872418

IUPACbenzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride
SMILESBrc1ccnc(-c2nc3ccccc3[nH]2)c1.Nc1ccccc1N.O=C(O)c1cc(Br)ccn1.[H][2H]
InChIInChI=1S/C12H8BrN3.C6H4BrNO2.C6H8N2.H2/c13-8-5-6-14-11(7-8)12-15-9-3-1-2-4-10(9)16-12;7-4-1-2-8-5(3-4)6(9)10;7-5-3-1-2-4-6(5)8;/h1-7H,(H,15,16);1-3H,(H,9,10);1-4H,7-8H2;1H/i;;;1+1
InChIKeySLXUKHBFPDWLSD-SGNQUONSSA-N
MW587.29 g/mol
LogP6.03
Rot. Bonds2

About benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride

benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride (PubChem CID 160872418) has the molecular formula C24H22Br2N6O2 and a molecular weight of 587.29 g/mol. Its IUPAC name is benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride.

Molecular Properties

Compound Namebenzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride
PubChem CID160872418
Molecular FormulaC24H22Br2N6O2
Molecular Weight587.29 g/mol
Exact Mass585.02
IUPAC Namebenzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride
SMILESBrc1ccnc(-c2nc3ccccc3[nH]2)c1.Nc1ccccc1N.O=C(O)c1cc(Br)ccn1.[H][2H]
InChIInChI=1S/C12H8BrN3.C6H4BrNO2.C6H8N2.H2/c13-8-5-6-14-11(7-8)12-15-9-3-1-2-4-10(9)16-12;7-4-1-2-8-5(3-4)6(9)10;7-5-3-1-2-4-6(5)8;/h1-7H,(H,15,16);1-3H,(H,9,10);1-4H,7-8H2;1H/i;;;1+1
InChIKeySLXUKHBFPDWLSD-SGNQUONSSA-N
XLogP6.03
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.29
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride 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

2-(1H-benzimidazol-2-yl)pyridin-4-amine
CID 28811886
[4-[2-(1H-benzimidazol-2-yl)pyridine-4-carbonyl]piperazin-1-yl]-[2-(1H-benzimidazol-2-yl)-4-pyridinyl]methanone
CID 138672421
2-(5-bromo-2-pyridinyl)-3H-benzimidazole-5-carboxylic acid
CID 55153437
bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate
CID 139060997
benzene-1,2-diamine;6-(1H-benzimidazol-2-yl)pyridin-2-amine
CID 159111206
4-(1H-benzimidazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 115730029
platinum;2-pyridin-2-yl-1H-benzimidazole
CID 174864241
5-amino-3-(1H-benzimidazol-2-yl)-1H-pyridazin-6-one
CID 670851
copper;palladium;2-pyridin-2-yl-1H-benzimidazole
CID 174748574
4-(1H-benzimidazol-2-yl)-3-methoxypyridine-2-carboxylic acid
CID 90027807
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride?
The IUPAC name of benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride (CID 160872418) is benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride.
What is the SMILES notation for benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride?
The canonical SMILES for benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride is Brc1ccnc(-c2nc3ccccc3[nH]2)c1.Nc1ccccc1N.O=C(O)c1cc(Br)ccn1.[H][2H].
What is the InChIKey of benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride?
The InChIKey is SLXUKHBFPDWLSD-SGNQUONSSA-N. The full InChI is InChI=1S/C12H8BrN3.C6H4BrNO2.C6H8N2.H2/c13-8-5-6-14-11(7-8)12-15-9-3-1-2-4-10(9)16-12;7-4-1-2-8-5(3-4)6(9)10;7-5-3-1-2-4-6(5)8;/h1-7H,(H,15,16);1-3H,(H,9,10);1-4H,7-8H2;1H/i;;;1+1.
What are the key properties of benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride?
benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride has a molecular weight of 587.29 g/mol, XLogP of 6.03, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;4-bromopyridine-2-carboxylic acid;2-(4-bromo-2-pyridinyl)-1H-benzimidazole;deuterium monohydride is sourced from PubChem (CID 160872418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).