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

C33H34N4O5S — CID 138697649

IUPAC2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(=O)N(C)C)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C33H34N4O5S/c1-5-7-15-29-35-31(38)30(33(40)37(29)28(6-2)24-12-10-11-22(20-24)21-34)43(41,42)25-18-16-23(17-19-25)26-13-8-9-14-27(26)32(39)36(3)4/h8-14,16-20,28,38H,5-7,15H2,1-4H3/t28-/m0/s1
InChIKeyUJKCBRJFHVSSEV-NDEPHWFRSA-N
MW598.73 g/mol
LogP5.36
Rot. Bonds10

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

2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide (PubChem CID 138697649) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide
PubChem CID138697649
Molecular FormulaC33H34N4O5S
Molecular Weight598.73 g/mol
Exact Mass598.22
IUPAC Name2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(=O)N(C)C)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C33H34N4O5S/c1-5-7-15-29-35-31(38)30(33(40)37(29)28(6-2)24-12-10-11-22(20-24)21-34)43(41,42)25-18-16-23(17-19-25)26-13-8-9-14-27(26)32(39)36(3)4/h8-14,16-20,28,38H,5-7,15H2,1-4H3/t28-/m0/s1
InChIKeyUJKCBRJFHVSSEV-NDEPHWFRSA-N
XLogP5.36
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 55.36
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]-N,N-dimethylbenzamide?
The IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide (CID 138697649) is 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(=O)N(C)C)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]-N,N-dimethylbenzamide?
The InChIKey is UJKCBRJFHVSSEV-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-5-7-15-29-35-31(38)30(33(40)37(29)28(6-2)24-12-10-11-22(20-24)21-34)43(41,42)25-18-16-23(17-19-25)26-13-8-9-14-27(26)32(39)36(3)4/h8-14,16-20,28,38H,5-7,15H2,1-4H3/t28-/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]-N,N-dimethylbenzamide?
2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide has a molecular weight of 598.73 g/mol, XLogP of 5.36, 10 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 138697649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).