4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

C24H30N2O2 — CID 123338581

IUPAC4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCCc1cc(C)ccc1C1CC1COc1nc(C)ncc1C1CCC(=O)CC1
InChIInChI=1S/C24H30N2O2/c1-4-17-11-15(2)5-10-21(17)22-12-19(22)14-28-24-23(13-25-16(3)26-24)18-6-8-20(27)9-7-18/h5,10-11,13,18-19,22H,4,6-9,12,14H2,1-3H3
InChIKeyXCOOZWHNJVEYLL-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.07
Rot. Bonds6

About 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (PubChem CID 123338581) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
PubChem CID123338581
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCCc1cc(C)ccc1C1CC1COc1nc(C)ncc1C1CCC(=O)CC1
InChIInChI=1S/C24H30N2O2/c1-4-17-11-15(2)5-10-21(17)22-12-19(22)14-28-24-23(13-25-16(3)26-24)18-6-8-20(27)9-7-18/h5,10-11,13,18-19,22H,4,6-9,12,14H2,1-3H3
InChIKeyXCOOZWHNJVEYLL-UHFFFAOYSA-N
XLogP5.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (CID 123338581) is 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is CCc1cc(C)ccc1C1CC1COc1nc(C)ncc1C1CCC(=O)CC1.
What is the InChIKey of 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is XCOOZWHNJVEYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-4-17-11-15(2)5-10-21(17)22-12-19(22)14-28-24-23(13-25-16(3)26-24)18-6-8-20(27)9-7-18/h5,10-11,13,18-19,22H,4,6-9,12,14H2,1-3H3.
What are the key properties of 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 378.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2-ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 123338581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).