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

C24H25N3O4S — CID 135498992

IUPAC5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
SMILESCc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N3O4S/c1-17-7-5-6-10-20(17)27-23(30)19(15-18-8-3-2-4-9-18)22(29)25-24(27)32-16-21(28)26-11-13-31-14-12-26/h2-10,29H,11-16H2,1H3
InChIKeyZJJIWVGZDYRYLZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.79
Rot. Bonds6

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

5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one (PubChem CID 135498992) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
PubChem CID135498992
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
SMILESCc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N3O4S/c1-17-7-5-6-10-20(17)27-23(30)19(15-18-8-3-2-4-9-18)22(29)25-24(27)32-16-21(28)26-11-13-31-14-12-26/h2-10,29H,11-16H2,1H3
InChIKeyZJJIWVGZDYRYLZ-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-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The IUPAC name of 5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one (CID 135498992) is 5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one is Cc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O.
What is the InChIKey of 5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The InChIKey is ZJJIWVGZDYRYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-17-7-5-6-10-20(17)27-23(30)19(15-18-8-3-2-4-9-18)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-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
5-benzyl-6-hydroxy-3-(2-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-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one is sourced from PubChem (CID 135498992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).