1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone

C22H22N2O2 — CID 176625530

IUPAC1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)n1
InChIInChI=1S/C22H22N2O2/c1-15-5-7-17(8-6-15)22(3,4)18-9-11-19(12-10-18)26-20-13-14-23-21(24-20)16(2)25/h5-14H,1-4H3
InChIKeyDTIGXYBYNPXSSG-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.11
Rot. Bonds5

About 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone

1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone (PubChem CID 176625530) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone
PubChem CID176625530
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)n1
InChIInChI=1S/C22H22N2O2/c1-15-5-7-17(8-6-15)22(3,4)18-9-11-19(12-10-18)26-20-13-14-23-21(24-20)16(2)25/h5-14H,1-4H3
InChIKeyDTIGXYBYNPXSSG-UHFFFAOYSA-N
XLogP5.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone (CID 176625530) is 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone is CC(=O)c1nccc(Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)n1.
What is the InChIKey of 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone?
The InChIKey is DTIGXYBYNPXSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-5-7-17(8-6-15)22(3,4)18-9-11-19(12-10-18)26-20-13-14-23-21(24-20)16(2)25/h5-14H,1-4H3.
What are the key properties of 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone?
1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]pyrimidin-2-yl]ethanone is sourced from PubChem (CID 176625530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).