3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one

C22H25N3O6S — CID 139292916

IUPAC3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccccn2)c1=O
InChIInChI=1S/C22H25N3O6S/c1-14(2)11-12-17-24-21(26)20(32(28,29)18-10-5-6-13-23-18)22(27)25(17)19-15(30-3)8-7-9-16(19)31-4/h5-10,13-14,26H,11-12H2,1-4H3
InChIKeyXOMAHONBYNNPNM-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.77
Rot. Bonds8

About 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one

3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one (PubChem CID 139292916) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one
PubChem CID139292916
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccccn2)c1=O
InChIInChI=1S/C22H25N3O6S/c1-14(2)11-12-17-24-21(26)20(32(28,29)18-10-5-6-13-23-18)22(27)25(17)19-15(30-3)8-7-9-16(19)31-4/h5-10,13-14,26H,11-12H2,1-4H3
InChIKeyXOMAHONBYNNPNM-UHFFFAOYSA-N
XLogP2.77
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one (CID 139292916) is 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one is COc1cccc(OC)c1-n1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccccn2)c1=O.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one?
The InChIKey is XOMAHONBYNNPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14(2)11-12-17-24-21(26)20(32(28,29)18-10-5-6-13-23-18)22(27)25(17)19-15(30-3)8-7-9-16(19)31-4/h5-10,13-14,26H,11-12H2,1-4H3.
What are the key properties of 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one?
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one has a molecular weight of 459.52 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one is sourced from PubChem (CID 139292916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).