5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one

C23H23BrF2N2O6S — CID 138697789

IUPAC5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCOC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C23H23BrF2N2O6S/c1-13(2)34-12-20-27-22(29)21(35(31,32)18-6-4-15(24)5-7-18)23(30)28(20)19(11-33-3)14-8-16(25)10-17(26)9-14/h4-10,13,19,29H,11-12H2,1-3H3/t19-/m0/s1
InChIKeyJBZQFUGUPSIYNJ-IBGZPJMESA-N
MW573.41 g/mol
LogP3.98
Rot. Bonds9

About 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one

5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one (PubChem CID 138697789) has the molecular formula C23H23BrF2N2O6S and a molecular weight of 573.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
PubChem CID138697789
Molecular FormulaC23H23BrF2N2O6S
Molecular Weight573.41 g/mol
Exact Mass572.04
IUPAC Name5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCOC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C23H23BrF2N2O6S/c1-13(2)34-12-20-27-22(29)21(35(31,32)18-6-4-15(24)5-7-18)23(30)28(20)19(11-33-3)14-8-16(25)10-17(26)9-14/h4-10,13,19,29H,11-12H2,1-3H3/t19-/m0/s1
InChIKeyJBZQFUGUPSIYNJ-IBGZPJMESA-N
XLogP3.98
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one (CID 138697789) is 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one is COC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The InChIKey is JBZQFUGUPSIYNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23BrF2N2O6S/c1-13(2)34-12-20-27-22(29)21(35(31,32)18-6-4-15(24)5-7-18)23(30)28(20)19(11-33-3)14-8-16(25)10-17(26)9-14/h4-10,13,19,29H,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one has a molecular weight of 573.41 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-3-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one is sourced from PubChem (CID 138697789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).