2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one

C29H31N3O5S — CID 138698348

IUPAC2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1C(COC)c1ccccc1
InChIInChI=1S/C29H31N3O5S/c1-4-5-13-26-31-28(33)27(29(34)32(26)25(19-37-3)22-10-7-6-8-11-22)38(35,36)23-16-14-21(15-17-23)24-12-9-18-30-20(24)2/h6-12,14-18,25,33H,4-5,13,19H2,1-3H3
InChIKeyMCYNVJRYLZZSLL-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.73
Rot. Bonds10

About 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one

2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one (PubChem CID 138698348) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
PubChem CID138698348
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1C(COC)c1ccccc1
InChIInChI=1S/C29H31N3O5S/c1-4-5-13-26-31-28(33)27(29(34)32(26)25(19-37-3)22-10-7-6-8-11-22)38(35,36)23-16-14-21(15-17-23)24-12-9-18-30-20(24)2/h6-12,14-18,25,33H,4-5,13,19H2,1-3H3
InChIKeyMCYNVJRYLZZSLL-UHFFFAOYSA-N
XLogP4.73
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10508104, Example 388
CID 138697454
US10508104, Example 341
CID 138697456
US10508104, Example 150
CID 138697459
US10508104, Example 148
CID 138697468
US10508104, Example 344
CID 138697477
US10508104, Example 506
CID 138697485
US10508104, Example 446
CID 138697492
US10508104, Example 331
CID 138697496
US10508104, Example 222
CID 138697502
US10508104, Example 179
CID 138697505
US10508104, Example 152
CID 138697511
US10508104, Example 131
CID 138697538

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The IUPAC name of 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one (CID 138698348) is 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one.
What is the SMILES notation for 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The canonical SMILES for 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1C(COC)c1ccccc1.
What is the InChIKey of 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The InChIKey is MCYNVJRYLZZSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-4-5-13-26-31-28(33)27(29(34)32(26)25(19-37-3)22-10-7-6-8-11-22)38(35,36)23-16-14-21(15-17-23)24-12-9-18-30-20(24)2/h6-12,14-18,25,33H,4-5,13,19H2,1-3H3.
What are the key properties of 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one has a molecular weight of 533.65 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one is sourced from PubChem (CID 138698348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).