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

C22H24N2O5S — CID 54767118

IUPAC5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIInChI=1S/C22H24N2O5S/c1-5-15-13-23-21(24-22(15)25)16-10-18(28-14(2)3)12-19(11-16)29-17-6-8-20(9-7-17)30(4,26)27/h6-14H,5H2,1-4H3,(H,23,24,25)
InChIKeyNAUIDAPUPIGNQX-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.98
Rot. Bonds7

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

5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (PubChem CID 54767118) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
PubChem CID54767118
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O
InChIInChI=1S/C22H24N2O5S/c1-5-15-13-23-21(24-22(15)25)16-10-18(28-14(2)3)12-19(11-16)29-17-6-8-20(9-7-17)30(4,26)27/h6-14H,5H2,1-4H3,(H,23,24,25)
InChIKeyNAUIDAPUPIGNQX-UHFFFAOYSA-N
XLogP3.98
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (CID 54767118) is 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is CCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is NAUIDAPUPIGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-5-15-13-23-21(24-22(15)25)16-10-18(28-14(2)3)12-19(11-16)29-17-6-8-20(9-7-17)30(4,26)27/h6-14H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 428.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54767118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).