5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one

C23H25BrN2O5S — CID 138697714

IUPAC5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C23H25BrN2O5S/c1-4-19(16-8-6-5-7-9-16)26-20(14-31-15(2)3)25-22(27)21(23(26)28)32(29,30)18-12-10-17(24)11-13-18/h5-13,15,19,27H,4,14H2,1-3H3/t19-/m0/s1
InChIKeyRTYNUWULAADUEQ-IBGZPJMESA-N
MW521.43 g/mol
LogP4.47
Rot. Bonds8

About 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one

5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one (PubChem CID 138697714) has the molecular formula C23H25BrN2O5S and a molecular weight of 521.43 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
PubChem CID138697714
Molecular FormulaC23H25BrN2O5S
Molecular Weight521.43 g/mol
Exact Mass520.07
IUPAC Name5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C23H25BrN2O5S/c1-4-19(16-8-6-5-7-9-16)26-20(14-31-15(2)3)25-22(27)21(23(26)28)32(29,30)18-12-10-17(24)11-13-18/h5-13,15,19,27H,4,14H2,1-3H3/t19-/m0/s1
InChIKeyRTYNUWULAADUEQ-IBGZPJMESA-N
XLogP4.47
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 54.47
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-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one (CID 138697714) is 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one is CC[C@@H](c1ccccc1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The InChIKey is RTYNUWULAADUEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25BrN2O5S/c1-4-19(16-8-6-5-7-9-16)26-20(14-31-15(2)3)25-22(27)21(23(26)28)32(29,30)18-12-10-17(24)11-13-18/h5-13,15,19,27H,4,14H2,1-3H3/t19-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one has a molecular weight of 521.43 g/mol, XLogP of 4.47, 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-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one is sourced from PubChem (CID 138697714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).