5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one

C23H24BrFN2O4S — CID 138697799

IUPAC5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1cccc(F)c1
InChIInChI=1S/C23H24BrFN2O4S/c1-3-5-9-20-26-22(28)21(32(30,31)18-12-10-16(24)11-13-18)23(29)27(20)19(4-2)15-7-6-8-17(25)14-15/h6-8,10-14,19,28H,3-5,9H2,1-2H3/t19-/m0/s1
InChIKeyKOBGJVUTTLVZBP-IBGZPJMESA-N
MW523.42 g/mol
LogP5.03
Rot. Bonds8

About 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one

5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one (PubChem CID 138697799) has the molecular formula C23H24BrFN2O4S and a molecular weight of 523.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one
PubChem CID138697799
Molecular FormulaC23H24BrFN2O4S
Molecular Weight523.42 g/mol
Exact Mass522.06
IUPAC Name5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1cccc(F)c1
InChIInChI=1S/C23H24BrFN2O4S/c1-3-5-9-20-26-22(28)21(32(30,31)18-12-10-16(24)11-13-18)23(29)27(20)19(4-2)15-7-6-8-17(25)14-15/h6-8,10-14,19,28H,3-5,9H2,1-2H3/t19-/m0/s1
InChIKeyKOBGJVUTTLVZBP-IBGZPJMESA-N
XLogP5.03
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one (CID 138697799) is 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1cccc(F)c1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one?
The InChIKey is KOBGJVUTTLVZBP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24BrFN2O4S/c1-3-5-9-20-26-22(28)21(32(30,31)18-12-10-16(24)11-13-18)23(29)27(20)19(4-2)15-7-6-8-17(25)14-15/h6-8,10-14,19,28H,3-5,9H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-2-butyl-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one has a molecular weight of 523.42 g/mol, XLogP of 5.03, 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-3-[(1S)-1-(3-fluorophenyl)propyl]-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).