2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C14H14N2O3S — CID 2798614

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nccc(=O)[nH]1
InChIInChI=1S/C14H14N2O3S/c1-9(17)10-3-4-12(19-2)11(7-10)8-20-14-15-6-5-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18)
InChIKeyJQXANOKQUQWMJE-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.27
Rot. Bonds5

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 2798614) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID2798614
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nccc(=O)[nH]1
InChIInChI=1S/C14H14N2O3S/c1-9(17)10-3-4-12(19-2)11(7-10)8-20-14-15-6-5-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18)
InChIKeyJQXANOKQUQWMJE-UHFFFAOYSA-N
XLogP2.27
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135414603
2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 878331
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
CID 135437374
1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone
CID 7188916
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 63098945
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135447079
2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 43793884
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 107459092
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 2798614) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is COc1ccc(C(C)=O)cc1CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is JQXANOKQUQWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9(17)10-3-4-12(19-2)11(7-10)8-20-14-15-6-5-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 290.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 2798614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).