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

C21H22N2O6S — CID 54766655

IUPAC5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(CO)c(=O)[nH]2)c1
InChIInChI=1S/C21H22N2O6S/c1-13(2)28-17-8-14(20-22-11-15(12-24)21(25)23-20)9-18(10-17)29-16-4-6-19(7-5-16)30(3,26)27/h4-11,13,24H,12H2,1-3H3,(H,22,23,25)
InChIKeyJGBVRTZWZDHAAF-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.91
Rot. Bonds7

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

5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (PubChem CID 54766655) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
PubChem CID54766655
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(CO)c(=O)[nH]2)c1
InChIInChI=1S/C21H22N2O6S/c1-13(2)28-17-8-14(20-22-11-15(12-24)21(25)23-20)9-18(10-17)29-16-4-6-19(7-5-16)30(3,26)27/h4-11,13,24H,12H2,1-3H3,(H,22,23,25)
InChIKeyJGBVRTZWZDHAAF-UHFFFAOYSA-N
XLogP2.91
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (CID 54766655) is 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(CO)c(=O)[nH]2)c1.
What is the InChIKey of 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is JGBVRTZWZDHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-13(2)28-17-8-14(20-22-11-15(12-24)21(25)23-20)9-18(10-17)29-16-4-6-19(7-5-16)30(3,26)27/h4-11,13,24H,12H2,1-3H3,(H,22,23,25).
What are the key properties of 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 430.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54766655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).