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

C23H25BrN2O5S — CID 138697810

IUPAC5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1
InChIInChI=1S/C23H25BrN2O5S/c1-3-4-10-20-25-22(27)21(32(29,30)18-13-11-17(24)12-14-18)23(28)26(20)19(15-31-2)16-8-6-5-7-9-16/h5-9,11-14,19,27H,3-4,10,15H2,1-2H3/t19-/m0/s1
InChIKeyJVVFFLNSKSHVIE-IBGZPJMESA-N
MW521.43 g/mol
LogP4.12
Rot. Bonds9

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

5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (PubChem CID 138697810) has the molecular formula C23H25BrN2O5S and a molecular weight of 521.43 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
PubChem CID138697810
Molecular FormulaC23H25BrN2O5S
Molecular Weight521.43 g/mol
Exact Mass520.07
IUPAC Name5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1
InChIInChI=1S/C23H25BrN2O5S/c1-3-4-10-20-25-22(27)21(32(29,30)18-13-11-17(24)12-14-18)23(28)26(20)19(15-31-2)16-8-6-5-7-9-16/h5-9,11-14,19,27H,3-4,10,15H2,1-2H3/t19-/m0/s1
InChIKeyJVVFFLNSKSHVIE-IBGZPJMESA-N
XLogP4.12
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 54.12
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-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (CID 138697810) is 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](COC)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
The InChIKey is JVVFFLNSKSHVIE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25BrN2O5S/c1-3-4-10-20-25-22(27)21(32(29,30)18-13-11-17(24)12-14-18)23(28)26(20)19(15-31-2)16-8-6-5-7-9-16/h5-9,11-14,19,27H,3-4,10,15H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one has a molecular weight of 521.43 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 138697810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).