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

C23H25BrN2O4S — CID 138697854

IUPAC5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1ccccc1
InChIInChI=1S/C23H25BrN2O4S/c1-3-5-11-20-25-22(27)21(31(29,30)18-14-12-17(24)13-15-18)23(28)26(20)19(4-2)16-9-7-6-8-10-16/h6-10,12-15,19,27H,3-5,11H2,1-2H3/t19-/m0/s1
InChIKeyOYHTVROGRIWEMG-IBGZPJMESA-N
MW505.43 g/mol
LogP4.89
Rot. Bonds8

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

5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one (PubChem CID 138697854) has the molecular formula C23H25BrN2O4S and a molecular weight of 505.43 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one
PubChem CID138697854
Molecular FormulaC23H25BrN2O4S
Molecular Weight505.43 g/mol
Exact Mass504.07
IUPAC Name5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1ccccc1
InChIInChI=1S/C23H25BrN2O4S/c1-3-5-11-20-25-22(27)21(31(29,30)18-14-12-17(24)13-15-18)23(28)26(20)19(4-2)16-9-7-6-8-10-16/h6-10,12-15,19,27H,3-5,11H2,1-2H3/t19-/m0/s1
InChIKeyOYHTVROGRIWEMG-IBGZPJMESA-N
XLogP4.89
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10508104, Example 370
CID 138697559
US10508104, Example 300
CID 138697778
US10508104, Example 368
CID 138697789
US10508104, Example 216
CID 138697799
US10508104, Example 294
CID 138698241
US10508104, Example 298
CID 138698364
1-benzyl-3-[(4-bromophenyl)sulfonyl]-2-imino-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one
CID 3725756
US10508104, Example 130
CID 138697564
US10508104, Example 186
CID 138697636
US10508104, Example 286
CID 138697714
US10508104, Example 235
CID 138697741
US10508104, Example 121
CID 138697787

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one (CID 138697854) is 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one?
The InChIKey is OYHTVROGRIWEMG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25BrN2O4S/c1-3-5-11-20-25-22(27)21(31(29,30)18-14-12-17(24)13-15-18)23(28)26(20)19(4-2)16-9-7-6-8-10-16/h6-10,12-15,19,27H,3-5,11H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one has a molecular weight of 505.43 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-[(1S)-1-phenylpropyl]pyrimidin-4-one is sourced from PubChem (CID 138697854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).