5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one

C20H23N3O4S — CID 135447207

IUPAC5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C20H23N3O4S/c1-2-8-23-19(26)16(13-15-6-4-3-5-7-15)18(25)21-20(23)28-14-17(24)22-9-11-27-12-10-22/h2-7,25H,1,8-14H2
InChIKeyXIEPXEPWLXEZSK-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.68
Rot. Bonds7

About 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one

5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 135447207) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one
PubChem CID135447207
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C20H23N3O4S/c1-2-8-23-19(26)16(13-15-6-4-3-5-7-15)18(25)21-20(23)28-14-17(24)22-9-11-27-12-10-22/h2-7,25H,1,8-14H2
InChIKeyXIEPXEPWLXEZSK-UHFFFAOYSA-N
XLogP1.68
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one (CID 135447207) is 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O.
What is the InChIKey of 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is XIEPXEPWLXEZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-2-8-23-19(26)16(13-15-6-4-3-5-7-15)18(25)21-20(23)28-14-17(24)22-9-11-27-12-10-22/h2-7,25H,1,8-14H2.
What are the key properties of 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one?
5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 401.49 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135447207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).