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

C21H22N2O5S — CID 54767116

IUPAC5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIInChI=1S/C21H22N2O5S/c1-13(2)27-17-9-15(20-22-12-14(3)21(24)23-20)10-18(11-17)28-16-5-7-19(8-6-16)29(4,25)26/h5-13H,1-4H3,(H,22,23,24)
InChIKeyXZVWLQOEWVMFTF-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.73
Rot. Bonds6

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

5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (PubChem CID 54767116) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
PubChem CID54767116
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIInChI=1S/C21H22N2O5S/c1-13(2)27-17-9-15(20-22-12-14(3)21(24)23-20)10-18(11-17)28-16-5-7-19(8-6-16)29(4,25)26/h5-13H,1-4H3,(H,22,23,24)
InChIKeyXZVWLQOEWVMFTF-UHFFFAOYSA-N
XLogP3.73
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (CID 54767116) is 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is Cc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O.
What is the InChIKey of 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is XZVWLQOEWVMFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-13(2)27-17-9-15(20-22-12-14(3)21(24)23-20)10-18(11-17)28-16-5-7-19(8-6-16)29(4,25)26/h5-13H,1-4H3,(H,22,23,24).
What are the key properties of 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 414.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54767116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).