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

C33H33FN4O5S — CID 138698169

IUPAC2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)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)c1ccc(C#N)c(F)c1
InChIInChI=1S/C33H33FN4O5S/c1-5-7-12-29-36-31(39)30(33(41)38(29)28(6-2)22-13-14-23(20-35)27(34)19-22)44(42,43)24-17-15-21(16-18-24)25-10-8-9-11-26(25)32(40)37(3)4/h8-11,13-19,28,39H,5-7,12H2,1-4H3/t28-/m0/s1
InChIKeyZUNATTOPABKZAP-NDEPHWFRSA-N
MW616.72 g/mol
LogP5.50
Rot. Bonds10

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

2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide (PubChem CID 138698169) has the molecular formula C33H33FN4O5S and a molecular weight of 616.72 g/mol. Its IUPAC name is 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide
PubChem CID138698169
Molecular FormulaC33H33FN4O5S
Molecular Weight616.72 g/mol
Exact Mass616.22
IUPAC Name2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)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)c1ccc(C#N)c(F)c1
InChIInChI=1S/C33H33FN4O5S/c1-5-7-12-29-36-31(39)30(33(41)38(29)28(6-2)22-13-14-23(20-35)27(34)19-22)44(42,43)24-17-15-21(16-18-24)25-10-8-9-11-26(25)32(40)37(3)4/h8-11,13-19,28,39H,5-7,12H2,1-4H3/t28-/m0/s1
InChIKeyZUNATTOPABKZAP-NDEPHWFRSA-N
XLogP5.50
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
CID 138697550
5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
CID 138698047
2-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
CID 138698367
3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
CID 138698073
4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile
CID 138697759
4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
CID 138697705
2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138698222
3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
CID 138697584
6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
CID 139292819
2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
CID 138698348
2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
CID 138697459
2-[2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]acetamide
CID 155660876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide (CID 138698169) is 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)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)c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide?
The InChIKey is ZUNATTOPABKZAP-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33FN4O5S/c1-5-7-12-29-36-31(39)30(33(41)38(29)28(6-2)22-13-14-23(20-35)27(34)19-22)44(42,43)24-17-15-21(16-18-24)25-10-8-9-11-26(25)32(40)37(3)4/h8-11,13-19,28,39H,5-7,12H2,1-4H3/t28-/m0/s1.
What are the key properties of 2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide?
2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide has a molecular weight of 616.72 g/mol, XLogP of 5.50, 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-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 138698169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).