1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone

C19H16ClN3O2 — CID 158795728

IUPAC1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)c2cc(Oc3cncc(Cl)c3)cc(C)n2)nc1
InChIInChI=1S/C19H16ClN3O2/c1-12-3-4-15(22-9-12)7-19(24)18-8-16(5-13(2)23-18)25-17-6-14(20)10-21-11-17/h3-6,8-11H,7H2,1-2H3
InChIKeySRAKLSRDOHFGLZ-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.36
Rot. Bonds5

About 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone

1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone (PubChem CID 158795728) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone
PubChem CID158795728
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)c2cc(Oc3cncc(Cl)c3)cc(C)n2)nc1
InChIInChI=1S/C19H16ClN3O2/c1-12-3-4-15(22-9-12)7-19(24)18-8-16(5-13(2)23-18)25-17-6-14(20)10-21-11-17/h3-6,8-11H,7H2,1-2H3
InChIKeySRAKLSRDOHFGLZ-UHFFFAOYSA-N
XLogP4.36
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone?
The IUPAC name of 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone (CID 158795728) is 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone is Cc1ccc(CC(=O)c2cc(Oc3cncc(Cl)c3)cc(C)n2)nc1.
What is the InChIKey of 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone?
The InChIKey is SRAKLSRDOHFGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-12-3-4-15(22-9-12)7-19(24)18-8-16(5-13(2)23-18)25-17-6-14(20)10-21-11-17/h3-6,8-11H,7H2,1-2H3.
What are the key properties of 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone?
1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone has a molecular weight of 353.81 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(5-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 158795728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).