(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C17H21Cl2N3O — CID 118420179

IUPAC(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1Cl
InChIInChI=1S/C17H21Cl2N3O/c1-11(2)8-17(3,20)10-23-15-9-22-14(7-13(15)18)12-4-5-21-16(19)6-12/h4-7,9,11H,8,10,20H2,1-3H3/t17-/m0/s1
InChIKeyQLODJNVFPYXMCX-KRWDZBQOSA-N
MW354.28 g/mol
LogP4.59
Rot. Bonds6

About (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118420179) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118420179
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1Cl
InChIInChI=1S/C17H21Cl2N3O/c1-11(2)8-17(3,20)10-23-15-9-22-14(7-13(15)18)12-4-5-21-16(19)6-12/h4-7,9,11H,8,10,20H2,1-3H3/t17-/m0/s1
InChIKeyQLODJNVFPYXMCX-KRWDZBQOSA-N
XLogP4.59
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118420179) is (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1Cl.
What is the InChIKey of (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is QLODJNVFPYXMCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-11(2)8-17(3,20)10-23-15-9-22-14(7-13(15)18)12-4-5-21-16(19)6-12/h4-7,9,11H,8,10,20H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 354.28 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118420179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).