5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one

C29H30N2O6S — CID 67997241

IUPAC5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one
SMILESCCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)COCc3ccccc3)c2)[nH]c1=O
InChIInChI=1S/C29H30N2O6S/c1-4-22-17-30-28(31-29(22)32)23-14-25(36-20(2)18-35-19-21-8-6-5-7-9-21)16-26(15-23)37-24-10-12-27(13-11-24)38(3,33)34/h5-17,20H,4,18-19H2,1-3H3,(H,30,31,32)
InChIKeyQCRUOOBRQUXXBI-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.18
Rot. Bonds11

About 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one

5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one (PubChem CID 67997241) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one
PubChem CID67997241
Molecular FormulaC29H30N2O6S
Molecular Weight534.63 g/mol
Exact Mass534.18
IUPAC Name5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one
SMILESCCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)COCc3ccccc3)c2)[nH]c1=O
InChIInChI=1S/C29H30N2O6S/c1-4-22-17-30-28(31-29(22)32)23-14-25(36-20(2)18-35-19-21-8-6-5-7-9-21)16-26(15-23)37-24-10-12-27(13-11-24)38(3,33)34/h5-17,20H,4,18-19H2,1-3H3,(H,30,31,32)
InChIKeyQCRUOOBRQUXXBI-UHFFFAOYSA-N
XLogP5.18
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one (CID 67997241) is 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one is CCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)COCc3ccccc3)c2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one?
The InChIKey is QCRUOOBRQUXXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-4-22-17-30-28(31-29(22)32)23-14-25(36-20(2)18-35-19-21-8-6-5-7-9-21)16-26(15-23)37-24-10-12-27(13-11-24)38(3,33)34/h5-17,20H,4,18-19H2,1-3H3,(H,30,31,32).
What are the key properties of 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one?
5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one has a molecular weight of 534.63 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).