2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide

C17H20N4O2S — CID 2942184

IUPAC2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-3-9-21-14(18)10-15(22)20-17(21)24-11-16(23)19-12(2)13-7-5-4-6-8-13/h3-8,10,12H,1,9,11,18H2,2H3,(H,19,23)
InChIKeyKNMLUPLOYQSWKO-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.98
Rot. Bonds7

About 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide (PubChem CID 2942184) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
PubChem CID2942184
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-3-9-21-14(18)10-15(22)20-17(21)24-11-16(23)19-12(2)13-7-5-4-6-8-13/h3-8,10,12H,1,9,11,18H2,2H3,(H,19,23)
InChIKeyKNMLUPLOYQSWKO-UHFFFAOYSA-N
XLogP1.98
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.98
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 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide (CID 2942184) is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide is C=CCn1c(N)cc(=O)nc1SCC(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide?
The InChIKey is KNMLUPLOYQSWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-3-9-21-14(18)10-15(22)20-17(21)24-11-16(23)19-12(2)13-7-5-4-6-8-13/h3-8,10,12H,1,9,11,18H2,2H3,(H,19,23).
What are the key properties of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide?
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide has a molecular weight of 344.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2942184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).