dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate

C19H14BrN3O4 — CID 22450858

IUPACdimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate
SMILESCOC(=O)c1ccnc(-c2cc(Br)cc(-c3ccccn3)n2)c1C(=O)OC
InChIInChI=1S/C19H14BrN3O4/c1-26-18(24)12-6-8-22-17(16(12)19(25)27-2)15-10-11(20)9-14(23-15)13-5-3-4-7-21-13/h3-10H,1-2H3
InChIKeyGGNVLTSVCUNWIT-UHFFFAOYSA-N
MW428.24 g/mol
LogP3.54
Rot. Bonds4

About dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate

dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate (PubChem CID 22450858) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate
PubChem CID22450858
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Namedimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate
SMILESCOC(=O)c1ccnc(-c2cc(Br)cc(-c3ccccn3)n2)c1C(=O)OC
InChIInChI=1S/C19H14BrN3O4/c1-26-18(24)12-6-8-22-17(16(12)19(25)27-2)15-10-11(20)9-14(23-15)13-5-3-4-7-21-13/h3-10H,1-2H3
InChIKeyGGNVLTSVCUNWIT-UHFFFAOYSA-N
XLogP3.54
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate (CID 22450858) is dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate is COC(=O)c1ccnc(-c2cc(Br)cc(-c3ccccn3)n2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate?
The InChIKey is GGNVLTSVCUNWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c1-26-18(24)12-6-8-22-17(16(12)19(25)27-2)15-10-11(20)9-14(23-15)13-5-3-4-7-21-13/h3-10H,1-2H3.
What are the key properties of dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate?
dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate has a molecular weight of 428.24 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromo-6-pyridin-2-yl-2-pyridinyl)pyridine-3,4-dicarboxylate is sourced from PubChem (CID 22450858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).