6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one

C29H29N3O6S — CID 138698128

IUPAC6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one
SMILESCOCC(c1ccccc1)n1c(C2CCCO2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C29H29N3O6S/c1-19-17-30-15-14-23(19)20-10-12-22(13-11-20)39(35,36)26-28(33)31-27(25-9-6-16-38-25)32(29(26)34)24(18-37-2)21-7-4-3-5-8-21/h3-5,7-8,10-15,17,24-25,33H,6,9,16,18H2,1-2H3
InChIKeyOXXVPPVWJUWBGF-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.24
Rot. Bonds8

About 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one

6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one (PubChem CID 138698128) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one
PubChem CID138698128
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one
SMILESCOCC(c1ccccc1)n1c(C2CCCO2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C29H29N3O6S/c1-19-17-30-15-14-23(19)20-10-12-22(13-11-20)39(35,36)26-28(33)31-27(25-9-6-16-38-25)32(29(26)34)24(18-37-2)21-7-4-3-5-8-21/h3-5,7-8,10-15,17,24-25,33H,6,9,16,18H2,1-2H3
InChIKeyOXXVPPVWJUWBGF-UHFFFAOYSA-N
XLogP4.24
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one?
The IUPAC name of 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one (CID 138698128) is 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one is COCC(c1ccccc1)n1c(C2CCCO2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O.
What is the InChIKey of 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one?
The InChIKey is OXXVPPVWJUWBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-19-17-30-15-14-23(19)20-10-12-22(13-11-20)39(35,36)26-28(33)31-27(25-9-6-16-38-25)32(29(26)34)24(18-37-2)21-7-4-3-5-8-21/h3-5,7-8,10-15,17,24-25,33H,6,9,16,18H2,1-2H3.
What are the key properties of 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one?
6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one has a molecular weight of 547.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 138698128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).