1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride

C12H20Cl2FN3O2 — CID 3072525

IUPAC1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride
SMILESCNc1nc(Cl)c(C(O)COCCN(C)C)cc1F.Cl
InChIInChI=1S/C12H19ClFN3O2.ClH/c1-15-12-9(14)6-8(11(13)16-12)10(18)7-19-5-4-17(2)3;/h6,10,18H,4-5,7H2,1-3H3,(H,15,16);1H
InChIKeyGQXWIFBBWLCPBX-UHFFFAOYSA-N
MW328.22 g/mol
LogP1.95
Rot. Bonds7

About 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride

1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride (PubChem CID 3072525) has the molecular formula C12H20Cl2FN3O2 and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride
PubChem CID3072525
Molecular FormulaC12H20Cl2FN3O2
Molecular Weight328.22 g/mol
Exact Mass327.09
IUPAC Name1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride
SMILESCNc1nc(Cl)c(C(O)COCCN(C)C)cc1F.Cl
InChIInChI=1S/C12H19ClFN3O2.ClH/c1-15-12-9(14)6-8(11(13)16-12)10(18)7-19-5-4-17(2)3;/h6,10,18H,4-5,7H2,1-3H3,(H,15,16);1H
InChIKeyGQXWIFBBWLCPBX-UHFFFAOYSA-N
XLogP1.95
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride?
The IUPAC name of 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride (CID 3072525) is 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride.
What is the SMILES notation for 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride?
The canonical SMILES for 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride is CNc1nc(Cl)c(C(O)COCCN(C)C)cc1F.Cl.
What is the InChIKey of 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride?
The InChIKey is GQXWIFBBWLCPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClFN3O2.ClH/c1-15-12-9(14)6-8(11(13)16-12)10(18)7-19-5-4-17(2)3;/h6,10,18H,4-5,7H2,1-3H3,(H,15,16);1H.
What are the key properties of 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride?
1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride has a molecular weight of 328.22 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-fluoro-6-(methylamino)-3-pyridinyl]-2-[2-(dimethylamino)ethoxy]ethanol;hydrochloride is sourced from PubChem (CID 3072525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).