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

C32H30N4O4S — CID 138697774

IUPAC3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccc(C#N)c3C)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C32H30N4O4S/c1-4-6-13-29-35-31(37)30(32(38)36(29)28(5-2)24-10-7-9-22(18-24)19-33)41(39,40)26-16-14-23(15-17-26)27-12-8-11-25(20-34)21(27)3/h7-12,14-18,28,37H,4-6,13H2,1-3H3/t28-/m0/s1
InChIKeyBPKASQMSRNUKIO-NDEPHWFRSA-N
MW566.68 g/mol
LogP5.84
Rot. Bonds9

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

3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile (PubChem CID 138697774) has the molecular formula C32H30N4O4S and a molecular weight of 566.68 g/mol. Its IUPAC name is 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile
PubChem CID138697774
Molecular FormulaC32H30N4O4S
Molecular Weight566.68 g/mol
Exact Mass566.20
IUPAC Name3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccc(C#N)c3C)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C32H30N4O4S/c1-4-6-13-29-35-31(37)30(32(38)36(29)28(5-2)24-10-7-9-22(18-24)19-33)41(39,40)26-16-14-23(15-17-26)27-12-8-11-25(20-34)21(27)3/h7-12,14-18,28,37H,4-6,13H2,1-3H3/t28-/m0/s1
InChIKeyBPKASQMSRNUKIO-NDEPHWFRSA-N
XLogP5.84
TPSA136.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile (CID 138697774) is 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccc(C#N)c3C)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile?
The InChIKey is BPKASQMSRNUKIO-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H30N4O4S/c1-4-6-13-29-35-31(37)30(32(38)36(29)28(5-2)24-10-7-9-22(18-24)19-33)41(39,40)26-16-14-23(15-17-26)27-12-8-11-25(20-34)21(27)3/h7-12,14-18,28,37H,4-6,13H2,1-3H3/t28-/m0/s1.
What are the key properties of 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile?
3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile has a molecular weight of 566.68 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-methylbenzonitrile is sourced from PubChem (CID 138697774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).