2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine

C31H34BrN7 — CID 159991797

IUPAC2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine
SMILESBrc1ccccn1.Cc1cc(N)c(N)cc1C.Cc1cc(Nc2ccccn2)c(Nc2ccccn2)cc1C
InChIInChI=1S/C18H18N4.C8H12N2.C5H4BrN/c1-13-11-15(21-17-7-3-5-9-19-17)16(12-14(13)2)22-18-8-4-6-10-20-18;1-5-3-7(9)8(10)4-6(5)2;6-5-3-1-2-4-7-5/h3-12H,1-2H3,(H,19,21)(H,20,22);3-4H,9-10H2,1-2H3;1-4H
InChIKeyOHARBOYEDQFWFX-UHFFFAOYSA-N
MW584.57 g/mol
LogP7.89
Rot. Bonds4

About 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine

2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine (PubChem CID 159991797) has the molecular formula C31H34BrN7 and a molecular weight of 584.57 g/mol. Its IUPAC name is 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine
PubChem CID159991797
Molecular FormulaC31H34BrN7
Molecular Weight584.57 g/mol
Exact Mass583.21
IUPAC Name2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine
SMILESBrc1ccccn1.Cc1cc(N)c(N)cc1C.Cc1cc(Nc2ccccn2)c(Nc2ccccn2)cc1C
InChIInChI=1S/C18H18N4.C8H12N2.C5H4BrN/c1-13-11-15(21-17-7-3-5-9-19-17)16(12-14(13)2)22-18-8-4-6-10-20-18;1-5-3-7(9)8(10)4-6(5)2;6-5-3-1-2-4-7-5/h3-12H,1-2H3,(H,19,21)(H,20,22);3-4H,9-10H2,1-2H3;1-4H
InChIKeyOHARBOYEDQFWFX-UHFFFAOYSA-N
XLogP7.89
TPSA114.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine?
The IUPAC name of 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine (CID 159991797) is 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine?
The canonical SMILES for 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine is Brc1ccccn1.Cc1cc(N)c(N)cc1C.Cc1cc(Nc2ccccn2)c(Nc2ccccn2)cc1C.
What is the InChIKey of 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine?
The InChIKey is OHARBOYEDQFWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.C8H12N2.C5H4BrN/c1-13-11-15(21-17-7-3-5-9-19-17)16(12-14(13)2)22-18-8-4-6-10-20-18;1-5-3-7(9)8(10)4-6(5)2;6-5-3-1-2-4-7-5/h3-12H,1-2H3,(H,19,21)(H,20,22);3-4H,9-10H2,1-2H3;1-4H.
What are the key properties of 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine?
2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine has a molecular weight of 584.57 g/mol, XLogP of 7.89, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;4,5-dimethylbenzene-1,2-diamine;4,5-dimethyl-1-N,2-N-dipyridin-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 159991797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).