5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one

C24H25N3O4S — CID 135438996

IUPAC5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H25N3O4S/c1-17-7-9-19(10-8-17)27-23(30)20(15-18-5-3-2-4-6-18)22(29)25-24(27)32-16-21(28)26-11-13-31-14-12-26/h2-10,29H,11-16H2,1H3
InChIKeyMSXAAYZTNPXKSR-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.79
Rot. Bonds6

About 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one

5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one (PubChem CID 135438996) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
PubChem CID135438996
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H25N3O4S/c1-17-7-9-19(10-8-17)27-23(30)20(15-18-5-3-2-4-6-18)22(29)25-24(27)32-16-21(28)26-11-13-31-14-12-26/h2-10,29H,11-16H2,1H3
InChIKeyMSXAAYZTNPXKSR-UHFFFAOYSA-N
XLogP2.79
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The IUPAC name of 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one (CID 135438996) is 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one is Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)c(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The InChIKey is MSXAAYZTNPXKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-17-7-9-19(10-8-17)27-23(30)20(15-18-5-3-2-4-6-18)22(29)25-24(27)32-16-21(28)26-11-13-31-14-12-26/h2-10,29H,11-16H2,1H3.
What are the key properties of 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one has a molecular weight of 451.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one is sourced from PubChem (CID 135438996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).