5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid

C26H35N3O4S — CID 143881793

IUPAC5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid
SMILESCSc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)CCCC(=O)O)c1O
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)18-8-10-19(11-9-18)29-14-12-17(13-15-29)16-21-27-23(24(33)25(28-21)34-4)20(30)6-5-7-22(31)32/h8-11,17,33H,5-7,12-16H2,1-4H3,(H,31,32)
InChIKeyJPUATVHYEQDURJ-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.10
Rot. Bonds9

About 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid

5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid (PubChem CID 143881793) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid
PubChem CID143881793
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid
SMILESCSc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)CCCC(=O)O)c1O
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)18-8-10-19(11-9-18)29-14-12-17(13-15-29)16-21-27-23(24(33)25(28-21)34-4)20(30)6-5-7-22(31)32/h8-11,17,33H,5-7,12-16H2,1-4H3,(H,31,32)
InChIKeyJPUATVHYEQDURJ-UHFFFAOYSA-N
XLogP5.10
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid (CID 143881793) is 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid is CSc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)CCCC(=O)O)c1O.
What is the InChIKey of 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid?
The InChIKey is JPUATVHYEQDURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-26(2,3)18-8-10-19(11-9-18)29-14-12-17(13-15-29)16-21-27-23(24(33)25(28-21)34-4)20(30)6-5-7-22(31)32/h8-11,17,33H,5-7,12-16H2,1-4H3,(H,31,32).
What are the key properties of 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid?
5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid has a molecular weight of 485.65 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid is sourced from PubChem (CID 143881793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).