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

C20H19ClN2O5S — CID 54767119

IUPAC5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(Cl)c(=O)[nH]2)c1
InChIInChI=1S/C20H19ClN2O5S/c1-12(2)27-15-8-13(19-22-11-18(21)20(24)23-19)9-16(10-15)28-14-4-6-17(7-5-14)29(3,25)26/h4-12H,1-3H3,(H,22,23,24)
InChIKeyZWCYAHOOGVDPET-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.07
Rot. Bonds6

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

5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (PubChem CID 54767119) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
PubChem CID54767119
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(Cl)c(=O)[nH]2)c1
InChIInChI=1S/C20H19ClN2O5S/c1-12(2)27-15-8-13(19-22-11-18(21)20(24)23-19)9-16(10-15)28-14-4-6-17(7-5-14)29(3,25)26/h4-12H,1-3H3,(H,22,23,24)
InChIKeyZWCYAHOOGVDPET-UHFFFAOYSA-N
XLogP4.07
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (CID 54767119) is 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(Cl)c(=O)[nH]2)c1.
What is the InChIKey of 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is ZWCYAHOOGVDPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-12(2)27-15-8-13(19-22-11-18(21)20(24)23-19)9-16(10-15)28-14-4-6-17(7-5-14)29(3,25)26/h4-12H,1-3H3,(H,22,23,24).
What are the key properties of 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 434.90 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54767119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).