2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile

C31H28N4O4S — CID 138697630

IUPAC2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C#N)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C31H28N4O4S/c1-3-5-13-28-34-30(36)29(31(37)35(28)27(4-2)23-11-8-9-21(18-23)19-32)40(38,39)25-16-14-22(15-17-25)26-12-7-6-10-24(26)20-33/h6-12,14-18,27,36H,3-5,13H2,1-2H3/t27-/m0/s1
InChIKeySSKKGTGJQSSHIL-MHZLTWQESA-N
MW552.66 g/mol
LogP5.53
Rot. Bonds9

About 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile

2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile (PubChem CID 138697630) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile
PubChem CID138697630
Molecular FormulaC31H28N4O4S
Molecular Weight552.66 g/mol
Exact Mass552.18
IUPAC Name2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C#N)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C31H28N4O4S/c1-3-5-13-28-34-30(36)29(31(37)35(28)27(4-2)23-11-8-9-21(18-23)19-32)40(38,39)25-16-14-22(15-17-25)26-12-7-6-10-24(26)20-33/h6-12,14-18,27,36H,3-5,13H2,1-2H3/t27-/m0/s1
InChIKeySSKKGTGJQSSHIL-MHZLTWQESA-N
XLogP5.53
TPSA136.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile?
The IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile (CID 138697630) is 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile.
What is the SMILES notation for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile?
The canonical SMILES for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C#N)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile?
The InChIKey is SSKKGTGJQSSHIL-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-3-5-13-28-34-30(36)29(31(37)35(28)27(4-2)23-11-8-9-21(18-23)19-32)40(38,39)25-16-14-22(15-17-25)26-12-7-6-10-24(26)20-33/h6-12,14-18,27,36H,3-5,13H2,1-2H3/t27-/m0/s1.
What are the key properties of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile?
2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile has a molecular weight of 552.66 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]benzonitrile is sourced from PubChem (CID 138697630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).