4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one

C13H17N3O4S — CID 705736

IUPAC4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O
InChIInChI=1S/C13H17N3O4S/c1-2-3-9-11(18)14-13(15-12(9)19)21-8-10(17)16-4-6-20-7-5-16/h2H,1,3-8H2,(H2,14,15,18,19)
InChIKeyCEGIASPGNSTSGD-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.15
Rot. Bonds5

About 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one

4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 705736) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID705736
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O
InChIInChI=1S/C13H17N3O4S/c1-2-3-9-11(18)14-13(15-12(9)19)21-8-10(17)16-4-6-20-7-5-16/h2H,1,3-8H2,(H2,14,15,18,19)
InChIKeyCEGIASPGNSTSGD-UHFFFAOYSA-N
XLogP0.15
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one (CID 705736) is 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O.
What is the InChIKey of 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is CEGIASPGNSTSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-3-9-11(18)14-13(15-12(9)19)21-8-10(17)16-4-6-20-7-5-16/h2H,1,3-8H2,(H2,14,15,18,19).
What are the key properties of 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one?
4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 311.36 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 705736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).