4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione

C19H18ClN3O3 — CID 134463895

IUPAC4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione
SMILESCC1=NN(C)C(=O)C(c2c(Cl)ccc(C)c2OCc2ccccn2)C1=O
InChIInChI=1S/C19H18ClN3O3/c1-11-7-8-14(20)15(16-17(24)12(2)22-23(3)19(16)25)18(11)26-10-13-6-4-5-9-21-13/h4-9,16H,10H2,1-3H3
InChIKeyKKIWFOFIMYAHCE-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.12
Rot. Bonds4

About 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione

4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione (PubChem CID 134463895) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione.

Molecular Properties

Compound Name4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione
PubChem CID134463895
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione
SMILESCC1=NN(C)C(=O)C(c2c(Cl)ccc(C)c2OCc2ccccn2)C1=O
InChIInChI=1S/C19H18ClN3O3/c1-11-7-8-14(20)15(16-17(24)12(2)22-23(3)19(16)25)18(11)26-10-13-6-4-5-9-21-13/h4-9,16H,10H2,1-3H3
InChIKeyKKIWFOFIMYAHCE-UHFFFAOYSA-N
XLogP3.12
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione?
The IUPAC name of 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione (CID 134463895) is 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione.
What is the SMILES notation for 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione?
The canonical SMILES for 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione is CC1=NN(C)C(=O)C(c2c(Cl)ccc(C)c2OCc2ccccn2)C1=O.
What is the InChIKey of 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione?
The InChIKey is KKIWFOFIMYAHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-11-7-8-14(20)15(16-17(24)12(2)22-23(3)19(16)25)18(11)26-10-13-6-4-5-9-21-13/h4-9,16H,10H2,1-3H3.
What are the key properties of 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione?
4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione has a molecular weight of 371.82 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-methyl-2-(pyridin-2-ylmethoxy)phenyl]-2,6-dimethylpyridazine-3,5-dione is sourced from PubChem (CID 134463895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).