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

C23H24F2N2O6S — CID 138698316

IUPAC5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCOC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C23H24F2N2O6S/c1-14(2)33-13-20-26-22(28)21(34(30,31)16-9-10-17(24)18(25)11-16)23(29)27(20)19(12-32-3)15-7-5-4-6-8-15/h4-11,14,19,28H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyUSZZZQIFIDCMSY-IBGZPJMESA-N
MW494.52 g/mol
LogP3.22
Rot. Bonds9

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

5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one (PubChem CID 138698316) has the molecular formula C23H24F2N2O6S and a molecular weight of 494.52 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
PubChem CID138698316
Molecular FormulaC23H24F2N2O6S
Molecular Weight494.52 g/mol
Exact Mass494.13
IUPAC Name5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCOC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C23H24F2N2O6S/c1-14(2)33-13-20-26-22(28)21(34(30,31)16-9-10-17(24)18(25)11-16)23(29)27(20)19(12-32-3)15-7-5-4-6-8-15/h4-11,14,19,28H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyUSZZZQIFIDCMSY-IBGZPJMESA-N
XLogP3.22
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The IUPAC name of 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one (CID 138698316) is 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one is COC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The InChIKey is USZZZQIFIDCMSY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24F2N2O6S/c1-14(2)33-13-20-26-22(28)21(34(30,31)16-9-10-17(24)18(25)11-16)23(29)27(20)19(12-32-3)15-7-5-4-6-8-15/h4-11,14,19,28H,12-13H2,1-3H3/t19-/m0/s1.
What are the key properties of 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?
5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one has a molecular weight of 494.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one is sourced from PubChem (CID 138698316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).