2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide

C12H17N3O2S — CID 135561956

IUPAC2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc(C)c(CC)c(=O)[nH]1
InChIInChI=1S/C12H17N3O2S/c1-4-6-13-10(16)7-18-12-14-8(3)9(5-2)11(17)15-12/h4H,1,5-7H2,2-3H3,(H,13,16)(H,14,15,17)
InChIKeyNLOKDBQODYXSGA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.04
Rot. Bonds6

About 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide

2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 135561956) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID135561956
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc(C)c(CC)c(=O)[nH]1
InChIInChI=1S/C12H17N3O2S/c1-4-6-13-10(16)7-18-12-14-8(3)9(5-2)11(17)15-12/h4H,1,5-7H2,2-3H3,(H,13,16)(H,14,15,17)
InChIKeyNLOKDBQODYXSGA-UHFFFAOYSA-N
XLogP1.04
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide (CID 135561956) is 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nc(C)c(CC)c(=O)[nH]1.
What is the InChIKey of 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is NLOKDBQODYXSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-6-13-10(16)7-18-12-14-8(3)9(5-2)11(17)15-12/h4H,1,5-7H2,2-3H3,(H,13,16)(H,14,15,17).
What are the key properties of 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide?
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 267.35 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 135561956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).