2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one

C23H26N2O5S — CID 54766044

IUPAC2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C(C)C)c(=O)[nH]2)c1
InChIInChI=1S/C23H26N2O5S/c1-14(2)21-13-24-22(25-23(21)26)16-10-18(29-15(3)4)12-19(11-16)30-17-6-8-20(9-7-17)31(5,27)28/h6-15H,1-5H3,(H,24,25,26)
InChIKeyIIRZQDPTTCHBRH-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.54
Rot. Bonds7

About 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one

2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 54766044) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID54766044
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C(C)C)c(=O)[nH]2)c1
InChIInChI=1S/C23H26N2O5S/c1-14(2)21-13-24-22(25-23(21)26)16-10-18(29-15(3)4)12-19(11-16)30-17-6-8-20(9-7-17)31(5,27)28/h6-15H,1-5H3,(H,24,25,26)
InChIKeyIIRZQDPTTCHBRH-UHFFFAOYSA-N
XLogP4.54
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one (CID 54766044) is 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C(C)C)c(=O)[nH]2)c1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is IIRZQDPTTCHBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-14(2)21-13-24-22(25-23(21)26)16-10-18(29-15(3)4)12-19(11-16)30-17-6-8-20(9-7-17)31(5,27)28/h6-15H,1-5H3,(H,24,25,26).
What are the key properties of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one?
2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 442.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 54766044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).