2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C28H26F2N2O6S — CID 138697868

IUPAC2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3)c(F)c2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C28H26F2N2O6S/c1-4-5-9-24-31-27(33)26(28(34)32(24)25-22(37-2)7-6-8-23(25)38-3)39(35,36)19-14-15-20(21(30)16-19)17-10-12-18(29)13-11-17/h6-8,10-16,33H,4-5,9H2,1-3H3
InChIKeyICZQIVPPJWCIRF-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.08
Rot. Bonds9

About 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138697868) has the molecular formula C28H26F2N2O6S and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
PubChem CID138697868
Molecular FormulaC28H26F2N2O6S
Molecular Weight556.59 g/mol
Exact Mass556.15
IUPAC Name2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3)c(F)c2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C28H26F2N2O6S/c1-4-5-9-24-31-27(33)26(28(34)32(24)25-22(37-2)7-6-8-23(25)38-3)39(35,36)19-14-15-20(21(30)16-19)17-10-12-18(29)13-11-17/h6-8,10-16,33H,4-5,9H2,1-3H3
InChIKeyICZQIVPPJWCIRF-UHFFFAOYSA-N
XLogP5.08
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138697868) is 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3)c(F)c2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The InChIKey is ICZQIVPPJWCIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O6S/c1-4-5-9-24-31-27(33)26(28(34)32(24)25-22(37-2)7-6-8-23(25)38-3)39(35,36)19-14-15-20(21(30)16-19)17-10-12-18(29)13-11-17/h6-8,10-16,33H,4-5,9H2,1-3H3.
What are the key properties of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 556.59 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).