3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one

C18H22N2O2 — CID 167969229

IUPAC3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one
SMILESC[C@@H]1CC(Cn2cncc(-c3ccccc3)c2=O)C[C@H](C)O1
InChIInChI=1S/C18H22N2O2/c1-13-8-15(9-14(2)22-13)11-20-12-19-10-17(18(20)21)16-6-4-3-5-7-16/h3-7,10,12-15H,8-9,11H2,1-2H3/t13-,14+,15?
InChIKeyOPEOWWNJSSHEIY-YIONKMFJSA-N
MW298.39 g/mol
LogP3.11
Rot. Bonds3

About 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one

3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one (PubChem CID 167969229) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one
PubChem CID167969229
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one
SMILESC[C@@H]1CC(Cn2cncc(-c3ccccc3)c2=O)C[C@H](C)O1
InChIInChI=1S/C18H22N2O2/c1-13-8-15(9-14(2)22-13)11-20-12-19-10-17(18(20)21)16-6-4-3-5-7-16/h3-7,10,12-15H,8-9,11H2,1-2H3/t13-,14+,15?
InChIKeyOPEOWWNJSSHEIY-YIONKMFJSA-N
XLogP3.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one (CID 167969229) is 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one is C[C@@H]1CC(Cn2cncc(-c3ccccc3)c2=O)C[C@H](C)O1.
What is the InChIKey of 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one?
The InChIKey is OPEOWWNJSSHEIY-YIONKMFJSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-8-15(9-14(2)22-13)11-20-12-19-10-17(18(20)21)16-6-4-3-5-7-16/h3-7,10,12-15H,8-9,11H2,1-2H3/t13-,14+,15?.
What are the key properties of 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one?
3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one has a molecular weight of 298.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6R)-2,6-dimethyloxan-4-yl]methyl]-5-phenylpyrimidin-4-one is sourced from PubChem (CID 167969229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).