(3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine

C10H13BrClN3 — CID 178042521

IUPAC(3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine
SMILESC[C@H]1CN(c2cc(Cl)cc(Br)n2)CCN1
InChIInChI=1S/C10H13BrClN3/c1-7-6-15(3-2-13-7)10-5-8(12)4-9(11)14-10/h4-5,7,13H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyGQSVDLCBXRNUAK-ZETCQYMHSA-N
MW290.59 g/mol
LogP2.30
Rot. Bonds1

About (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine

(3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine (PubChem CID 178042521) has the molecular formula C10H13BrClN3 and a molecular weight of 290.59 g/mol. Its IUPAC name is (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine
PubChem CID178042521
Molecular FormulaC10H13BrClN3
Molecular Weight290.59 g/mol
Exact Mass289.00
IUPAC Name(3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine
SMILESC[C@H]1CN(c2cc(Cl)cc(Br)n2)CCN1
InChIInChI=1S/C10H13BrClN3/c1-7-6-15(3-2-13-7)10-5-8(12)4-9(11)14-10/h4-5,7,13H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyGQSVDLCBXRNUAK-ZETCQYMHSA-N
XLogP2.30
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine (CID 178042521) is (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine is C[C@H]1CN(c2cc(Cl)cc(Br)n2)CCN1.
What is the InChIKey of (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine?
The InChIKey is GQSVDLCBXRNUAK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13BrClN3/c1-7-6-15(3-2-13-7)10-5-8(12)4-9(11)14-10/h4-5,7,13H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine?
(3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine has a molecular weight of 290.59 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-bromo-4-chloro-2-pyridinyl)-3-methylpiperazine is sourced from PubChem (CID 178042521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).