2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one

C26H32N2O6S — CID 138698291

IUPAC2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C26H32N2O6S/c1-7-8-12-21-27-24(29)23(35(31,32)18-15-13-17(14-16-18)26(2,3)4)25(30)28(21)22-19(33-5)10-9-11-20(22)34-6/h9-11,13-16,29H,7-8,12H2,1-6H3
InChIKeyIVGXCCHUXYIYPC-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.43
Rot. Bonds8

About 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one

2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one (PubChem CID 138698291) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
PubChem CID138698291
Molecular FormulaC26H32N2O6S
Molecular Weight500.62 g/mol
Exact Mass500.20
IUPAC Name2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C26H32N2O6S/c1-7-8-12-21-27-24(29)23(35(31,32)18-15-13-17(14-16-18)26(2,3)4)25(30)28(21)22-19(33-5)10-9-11-20(22)34-6/h9-11,13-16,29H,7-8,12H2,1-6H3
InChIKeyIVGXCCHUXYIYPC-UHFFFAOYSA-N
XLogP4.43
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate
CID 138698370
2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697874
2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697868
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one
CID 139292916
2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane
CID 145323745
(2S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 158687165
2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile
CID 139292980
5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 137250566
(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide
CID 153206939
2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197990
2-butyl-5-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197878
5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 137251384

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one (CID 138698291) is 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is IVGXCCHUXYIYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-7-8-12-21-27-24(29)23(35(31,32)18-15-13-17(14-16-18)26(2,3)4)25(30)28(21)22-19(33-5)10-9-11-20(22)34-6/h9-11,13-16,29H,7-8,12H2,1-6H3.
What are the key properties of 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 500.62 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138698291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).