2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine

C20H31ClN6O2 — CID 158042342

IUPAC2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine
SMILESC1CNCCN1.COc1cccc(N2CCNCC2)n1.COc1ccnc(Cl)c1
InChIInChI=1S/C10H15N3O.C6H6ClNO.C4H10N2/c1-14-10-4-2-3-9(12-10)13-7-5-11-6-8-13;1-9-5-2-3-8-6(7)4-5;1-2-6-4-3-5-1/h2-4,11H,5-8H2,1H3;2-4H,1H3;5-6H,1-4H2
InChIKeyFIMSUELWHNILHF-UHFFFAOYSA-N
MW422.96 g/mol
LogP1.42
Rot. Bonds3

About 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine

2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine (PubChem CID 158042342) has the molecular formula C20H31ClN6O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine.

Molecular Properties

Compound Name2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine
PubChem CID158042342
Molecular FormulaC20H31ClN6O2
Molecular Weight422.96 g/mol
Exact Mass422.22
IUPAC Name2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine
SMILESC1CNCCN1.COc1cccc(N2CCNCC2)n1.COc1ccnc(Cl)c1
InChIInChI=1S/C10H15N3O.C6H6ClNO.C4H10N2/c1-14-10-4-2-3-9(12-10)13-7-5-11-6-8-13;1-9-5-2-3-8-6(7)4-5;1-2-6-4-3-5-1/h2-4,11H,5-8H2,1H3;2-4H,1H3;5-6H,1-4H2
InChIKeyFIMSUELWHNILHF-UHFFFAOYSA-N
XLogP1.42
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine?
The IUPAC name of 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine (CID 158042342) is 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine.
What is the SMILES notation for 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine?
The canonical SMILES for 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine is C1CNCCN1.COc1cccc(N2CCNCC2)n1.COc1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine?
The InChIKey is FIMSUELWHNILHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O.C6H6ClNO.C4H10N2/c1-14-10-4-2-3-9(12-10)13-7-5-11-6-8-13;1-9-5-2-3-8-6(7)4-5;1-2-6-4-3-5-1/h2-4,11H,5-8H2,1H3;2-4H,1H3;5-6H,1-4H2.
What are the key properties of 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine?
2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine has a molecular weight of 422.96 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxypyridine;1-(6-methoxy-2-pyridinyl)piperazine;piperazine is sourced from PubChem (CID 158042342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).