2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane

C47H71BrClFN6 — CID 161321439

IUPAC2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane
SMILESC.C.C.C.C.Cc1ccc(C)c(Br)n1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)nc1.Cc1ccc(C)nn1.Cc1cnc(C)nc1
InChIInChI=1S/C8H9Cl.C8H9F.C7H8BrN.C7H9N.2C6H8N2.5CH4/c2*1-6-3-4-7(2)8(9)5-6;1-5-3-4-6(2)9-7(5)8;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5;1-5-3-4-6(2)8-7-5;;;;;/h2*3-5H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3;5*1H4
InChIKeyVKETVMRCCBIDET-UHFFFAOYSA-N
MW854.48 g/mol
LogP14.93
Rot. Bonds

About 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane

2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane (PubChem CID 161321439) has the molecular formula C47H71BrClFN6 and a molecular weight of 854.48 g/mol. Its IUPAC name is 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane.

Molecular Properties

Compound Name2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane
PubChem CID161321439
Molecular FormulaC47H71BrClFN6
Molecular Weight854.48 g/mol
Exact Mass852.46
IUPAC Name2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane
SMILESC.C.C.C.C.Cc1ccc(C)c(Br)n1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)nc1.Cc1ccc(C)nn1.Cc1cnc(C)nc1
InChIInChI=1S/C8H9Cl.C8H9F.C7H8BrN.C7H9N.2C6H8N2.5CH4/c2*1-6-3-4-7(2)8(9)5-6;1-5-3-4-6(2)9-7(5)8;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5;1-5-3-4-6(2)8-7-5;;;;;/h2*3-5H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3;5*1H4
InChIKeyVKETVMRCCBIDET-UHFFFAOYSA-N
XLogP14.93
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.48
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane 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

1-chloro-2,6-dimethylnaphthalene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,4-dimethylpiperidine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;1-fluoro-2,6-dimethylnaphthalene;methane
CID 159098919
2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene
CID 160919555
2-fluoro-1,4-dimethylbenzene;methane
CID 157153921
2-bromo-1,4-dimethylbenzene;1-bromo-3-fluoro-2,5-dimethylbenzene;1-bromo-4-fluoro-2,5-dimethylbenzene;2-chloro-1,4-dimethylbenzene;1-chloro-3-fluoro-2,5-dimethylbenzene;1-chloro-4-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;2,5-dimethylpyrazine;3,6-dimethylpyridazine;2,5-dimethylpyrimidine;3,6-dimethyl-1,2,4-triazine;2-fluoro-1,4-dimethylbenzene;3-fluoro-2,5-dimethylpyridine;4-fluoro-2,5-dimethylpyridine;1-fluoro-2,5-dimethyl-4-(trifluoromethyl)benzene;1-fluoro-2,3,5-trimethylbenzene;1-fluoro-2,4,5-trimethylbenzene;methane;4-methoxy-2,5-dimethylpyrimidine;1,2,4-trimethylbenzene;1,4-xylene
CID 162038915
bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane
CID 158295458
2-(2-fluoro-4-methylphenyl)-5-methylpyridine;2-(3-fluoro-4-methylphenyl)-5-methylpyridine;5-(2-fluoro-4-methylphenyl)-2-methylpyridine;5-(3-fluoro-4-methylphenyl)-2-methylpyridine;2-methyl-5-(4-methylphenyl)pyrazine;3-methyl-6-(4-methylphenyl)pyridazine;2-methyl-5-(4-methylphenyl)pyrimidine;5-methyl-2-(4-methylphenyl)pyrimidine;3-methyl-6-(6-methylpyridazin-3-yl)pyridazine;2-methyl-5-(6-methyl-3-pyridinyl)pyrazine;3-methyl-6-(6-methyl-3-pyridinyl)pyridazine;2-methyl-5-(5-methyl-2-pyridinyl)pyrimidine;2-methyl-5-(6-methyl-3-pyridinyl)pyrimidine;bis(5-methyl-2-(6-methyl-3-pyridinyl)pyrimidine);2-methyl-5-(2-methylpyrimidin-5-yl)pyrimidine
CID 160794755
2-fluoro-1,4-dimethylbenzene;hydrochloride
CID 143804441
1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-dichloro-2,5-dimethylbenzene;bis(1,3-difluoro-2,5-dimethylbenzene);2,4-difluoro-3,6-dimethylpyridine;4,6-difluoro-2,5-dimethylpyrimidine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethoxy)benzene;bis(2-fluoro-1,4-dimethylbenzene);3-fluoro-2,5-dimethylpyrazine;4-fluoro-3,6-dimethylpyridazine;2-fluoro-3,6-dimethylpyridine;4-fluoro-2,5-dimethylpyridine;4-fluoro-2,5-dimethylpyrimidine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,4-xylene
CID 158212558
bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;bis(2,5-dimethylpyrimidine);1-methyl-4-(4-methylphenyl)benzene;1,3-xylene;1,4-xylene
CID 158263629
2,3-difluoro-1,4-dimethylbenzene;2-fluoro-1,4-dimethylbenzene
CID 90931442
2,5-dimethylpyrazine;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyltetrazole
CID 142855748
1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene
CID 160697606

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane?
The IUPAC name of 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane (CID 161321439) is 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane.
What is the SMILES notation for 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane?
The canonical SMILES for 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane is C.C.C.C.C.Cc1ccc(C)c(Br)n1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)nc1.Cc1ccc(C)nn1.Cc1cnc(C)nc1.
What is the InChIKey of 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane?
The InChIKey is VKETVMRCCBIDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl.C8H9F.C7H8BrN.C7H9N.2C6H8N2.5CH4/c2*1-6-3-4-7(2)8(9)5-6;1-5-3-4-6(2)9-7(5)8;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5;1-5-3-4-6(2)8-7-5;;;;;/h2*3-5H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3;5*1H4.
What are the key properties of 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane?
2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane has a molecular weight of 854.48 g/mol, XLogP of 14.93, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,6-dimethylpyridine;2-chloro-1,4-dimethylbenzene;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;methane is sourced from PubChem (CID 161321439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).