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

C22H24N2O6S — CID 54767279

IUPAC5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCOCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIInChI=1S/C22H24N2O6S/c1-14(2)29-18-9-15(21-23-12-16(13-28-3)22(25)24-21)10-19(11-18)30-17-5-7-20(8-6-17)31(4,26)27/h5-12,14H,13H2,1-4H3,(H,23,24,25)
InChIKeyOJVDDHNKQBYEOP-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.57
Rot. Bonds8

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

5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (PubChem CID 54767279) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
PubChem CID54767279
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCOCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIInChI=1S/C22H24N2O6S/c1-14(2)29-18-9-15(21-23-12-16(13-28-3)22(25)24-21)10-19(11-18)30-17-5-7-20(8-6-17)31(4,26)27/h5-12,14H,13H2,1-4H3,(H,23,24,25)
InChIKeyOJVDDHNKQBYEOP-UHFFFAOYSA-N
XLogP3.57
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (CID 54767279) is 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is COCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O.
What is the InChIKey of 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is OJVDDHNKQBYEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-14(2)29-18-9-15(21-23-12-16(13-28-3)22(25)24-21)10-19(11-18)30-17-5-7-20(8-6-17)31(4,26)27/h5-12,14H,13H2,1-4H3,(H,23,24,25).
What are the key properties of 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 444.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54767279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).