2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C18H22N2O3S — CID 135447079

IUPAC2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(C(C)=O)ccc2OCC)n1
InChIInChI=1S/C18H22N2O3S/c1-4-6-15-10-17(22)20-18(19-15)24-11-14-9-13(12(3)21)7-8-16(14)23-5-2/h7-10H,4-6,11H2,1-3H3,(H,19,20,22)
InChIKeyXJLFSOLTGXPWGM-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.62
Rot. Bonds8

About 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135447079) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135447079
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(C(C)=O)ccc2OCC)n1
InChIInChI=1S/C18H22N2O3S/c1-4-6-15-10-17(22)20-18(19-15)24-11-14-9-13(12(3)21)7-8-16(14)23-5-2/h7-10H,4-6,11H2,1-3H3,(H,19,20,22)
InChIKeyXJLFSOLTGXPWGM-UHFFFAOYSA-N
XLogP3.62
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.62
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]-1H-pyrimidin-6-one
CID 2798614
2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136969503
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135600159
2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135933599
1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918
2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135949746
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43250419
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135447079) is 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cc(C(C)=O)ccc2OCC)n1.
What is the InChIKey of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is XJLFSOLTGXPWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-6-15-10-17(22)20-18(19-15)24-11-14-9-13(12(3)21)7-8-16(14)23-5-2/h7-10H,4-6,11H2,1-3H3,(H,19,20,22).
What are the key properties of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 346.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135447079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).