4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C16H18N2O3S — CID 135414630

IUPAC4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCC(=O)c1ccccc1OCCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C16H18N2O3S/c1-3-13(19)12-6-4-5-7-14(12)21-8-9-22-16-17-11(2)10-15(20)18-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,18,20)
InChIKeyWSYKDJVKBIAQLN-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.84
Rot. Bonds7

About 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135414630) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135414630
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCC(=O)c1ccccc1OCCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C16H18N2O3S/c1-3-13(19)12-6-4-5-7-14(12)21-8-9-22-16-17-11(2)10-15(20)18-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,18,20)
InChIKeyWSYKDJVKBIAQLN-UHFFFAOYSA-N
XLogP2.84
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955977
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 860103
1-[3-(4,6-Dihydroxy-pyrimidin-2-ylsulfanylmethyl)-4-propoxy-phenyl]-ethanone
CID 3103780
(3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methoxybenzoate
CID 7485680
2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135430045
5-benzyl-2-{[2-(4-methoxyphenoxy)ethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135435941
5-benzyl-2-{[2-(2-fluorophenoxy)ethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135467347
5-benzyl-6-methyl-2-[(2-phenoxyethyl)thio]-4(3H)-pyrimidinone
CID 135413886
2-[(4-Hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 135449197
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 2798614
Cambridge id 5808713
CID 704332

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 135414630) is 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is CCC(=O)c1ccccc1OCCSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is WSYKDJVKBIAQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-13(19)12-6-4-5-7-14(12)21-8-9-22-16-17-11(2)10-15(20)18-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,18,20).
What are the key properties of 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 318.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2-propanoylphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135414630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).