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

C21H22N2O6S — CID 54767120

IUPAC5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCOc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIInChI=1S/C21H22N2O6S/c1-13(2)28-16-9-14(20-22-12-19(27-3)21(24)23-20)10-17(11-16)29-15-5-7-18(8-6-15)30(4,25)26/h5-13H,1-4H3,(H,22,23,24)
InChIKeyRJQDHSHCSRWNGF-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.43
Rot. Bonds7

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

5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (PubChem CID 54767120) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
PubChem CID54767120
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCOc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIInChI=1S/C21H22N2O6S/c1-13(2)28-16-9-14(20-22-12-19(27-3)21(24)23-20)10-17(11-16)29-15-5-7-18(8-6-15)30(4,25)26/h5-13H,1-4H3,(H,22,23,24)
InChIKeyRJQDHSHCSRWNGF-UHFFFAOYSA-N
XLogP3.43
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (CID 54767120) is 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is COc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O.
What is the InChIKey of 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is RJQDHSHCSRWNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-13(2)28-16-9-14(20-22-12-19(27-3)21(24)23-20)10-17(11-16)29-15-5-7-18(8-6-15)30(4,25)26/h5-13H,1-4H3,(H,22,23,24).
What are the key properties of 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 430.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54767120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).