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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Related Compounds

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4317730
N,N-diethyl-2-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135405931
2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 135525771
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-cyclohexylacetamide
CID 2171845
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 753421
N-benzhydryl-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide
CID 2340303
2-[(5-Acetamido-4,6-dioxo-1,5-dihydropyrimidin-2-YL)sulfanyl]-N-(1-phenylethyl)acetamide
CID 646513
2-{[5-(acetylamino)-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl]sulfanyl}-N-benzylacetamide
CID 652438
N-tert-butyl-2-[ethyl-[(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetamide
CID 2467500
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 2999100
N-benzyl-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3311767

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).