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

C16H18N4O2S — CID 753421

IUPAC2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C16H18N4O2S/c1-3-8-20-13(17)9-14(21)19-16(20)23-10-15(22)18-12-6-4-11(2)5-7-12/h3-7,9H,1,8,10,17H2,2H3,(H,18,22)
InChIKeyOHEMJXWFOAUWGG-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.05
Rot. Bonds6

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

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 753421) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID753421
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C16H18N4O2S/c1-3-8-20-13(17)9-14(21)19-16(20)23-10-15(22)18-12-6-4-11(2)5-7-12/h3-7,9H,1,8,10,17H2,2H3,(H,18,22)
InChIKeyOHEMJXWFOAUWGG-UHFFFAOYSA-N
XLogP2.05
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.05
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-(4-methylphenyl)acetamide?
The IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (CID 753421) is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide is C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is OHEMJXWFOAUWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-8-20-13(17)9-14(21)19-16(20)23-10-15(22)18-12-6-4-11(2)5-7-12/h3-7,9H,1,8,10,17H2,2H3,(H,18,22).
What are the key properties of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide?
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 330.41 g/mol, XLogP of 2.05, 6 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 753421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).