4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C22H25ClN2O4 — CID 91326260

IUPAC4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2cc(Cl)nc(C)n2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H25ClN2O4/c1-7-13-8-9-14(28-17-11-16(23)24-12(2)25-17)10-15(13)18-19(26)21(3,4)29-22(5,6)20(18)27/h8-11,18H,7H2,1-6H3
InChIKeyNKKWLRMNDKQMJK-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.60
Rot. Bonds4

About 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 91326260) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID91326260
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2cc(Cl)nc(C)n2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H25ClN2O4/c1-7-13-8-9-14(28-17-11-16(23)24-12(2)25-17)10-15(13)18-19(26)21(3,4)29-22(5,6)20(18)27/h8-11,18H,7H2,1-6H3
InChIKeyNKKWLRMNDKQMJK-UHFFFAOYSA-N
XLogP4.60
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 91326260) is 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2cc(Cl)nc(C)n2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is NKKWLRMNDKQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-7-13-8-9-14(28-17-11-16(23)24-12(2)25-17)10-15(13)18-19(26)21(3,4)29-22(5,6)20(18)27/h8-11,18H,7H2,1-6H3.
What are the key properties of 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 416.91 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 91326260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).