N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide

C13H19N3O3S — CID 135420395

IUPACN,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)CC)nc(O)cc1=O
InChIInChI=1S/C13H19N3O3S/c1-4-7-16-11(18)8-10(17)14-13(16)20-9-12(19)15(5-2)6-3/h4,8,17H,1,5-7,9H2,2-3H3
InChIKeyMJPFZOSUDJLUHE-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.10
Rot. Bonds7

About N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide

N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 135420395) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
PubChem CID135420395
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N(CC)CC)nc(O)cc1=O
InChIInChI=1S/C13H19N3O3S/c1-4-7-16-11(18)8-10(17)14-13(16)20-9-12(19)15(5-2)6-3/h4,8,17H,1,5-7,9H2,2-3H3
InChIKeyMJPFZOSUDJLUHE-UHFFFAOYSA-N
XLogP1.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide (CID 135420395) is N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)N(CC)CC)nc(O)cc1=O.
What is the InChIKey of N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is MJPFZOSUDJLUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-7-16-11(18)8-10(17)14-13(16)20-9-12(19)15(5-2)6-3/h4,8,17H,1,5-7,9H2,2-3H3.
What are the key properties of N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide?
N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 297.38 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-hydroxy-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135420395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).