5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one

C22H23BrN2O5S — CID 138697814

IUPAC5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one
SMILESCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1
InChIInChI=1S/C22H23BrN2O5S/c1-3-7-19-24-21(26)20(31(28,29)17-12-10-16(23)11-13-17)22(27)25(19)18(14-30-2)15-8-5-4-6-9-15/h4-6,8-13,18,26H,3,7,14H2,1-2H3/t18-/m0/s1
InChIKeyDWHLFMFQFIXQQX-SFHVURJKSA-N
MW507.41 g/mol
LogP3.73
Rot. Bonds8

About 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one

5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one (PubChem CID 138697814) has the molecular formula C22H23BrN2O5S and a molecular weight of 507.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one
PubChem CID138697814
Molecular FormulaC22H23BrN2O5S
Molecular Weight507.41 g/mol
Exact Mass506.05
IUPAC Name5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one
SMILESCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1
InChIInChI=1S/C22H23BrN2O5S/c1-3-7-19-24-21(26)20(31(28,29)17-12-10-16(23)11-13-17)22(27)25(19)18(14-30-2)15-8-5-4-6-9-15/h4-6,8-13,18,26H,3,7,14H2,1-2H3/t18-/m0/s1
InChIKeyDWHLFMFQFIXQQX-SFHVURJKSA-N
XLogP3.73
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one (CID 138697814) is 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one is CCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one?
The InChIKey is DWHLFMFQFIXQQX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23BrN2O5S/c1-3-7-19-24-21(26)20(31(28,29)17-12-10-16(23)11-13-17)22(27)25(19)18(14-30-2)15-8-5-4-6-9-15/h4-6,8-13,18,26H,3,7,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one has a molecular weight of 507.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one is sourced from PubChem (CID 138697814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).