(2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine

C12H18BrN3O — CID 118555167

IUPAC(2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine
SMILESCOc1cc(Br)cnc1N1CCN(C)C[C@@H]1C
InChIInChI=1S/C12H18BrN3O/c1-9-8-15(2)4-5-16(9)12-11(17-3)6-10(13)7-14-12/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyOSYMZHRZYFXUNQ-VIFPVBQESA-N
MW300.20 g/mol
LogP1.99
Rot. Bonds2

About (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine

(2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine (PubChem CID 118555167) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine.

Molecular Properties

Compound Name(2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine
PubChem CID118555167
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name(2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine
SMILESCOc1cc(Br)cnc1N1CCN(C)C[C@@H]1C
InChIInChI=1S/C12H18BrN3O/c1-9-8-15(2)4-5-16(9)12-11(17-3)6-10(13)7-14-12/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyOSYMZHRZYFXUNQ-VIFPVBQESA-N
XLogP1.99
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine?
The IUPAC name of (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine (CID 118555167) is (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine.
What is the SMILES notation for (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine?
The canonical SMILES for (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine is COc1cc(Br)cnc1N1CCN(C)C[C@@H]1C.
What is the InChIKey of (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine?
The InChIKey is OSYMZHRZYFXUNQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9-8-15(2)4-5-16(9)12-11(17-3)6-10(13)7-14-12/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine?
(2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine has a molecular weight of 300.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromo-3-methoxy-2-pyridinyl)-2,4-dimethylpiperazine is sourced from PubChem (CID 118555167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).