2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C17H20N2O3S — CID 136969503

IUPAC2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCOc2ccccc2C(C)=O)n1
InChIInChI=1S/C17H20N2O3S/c1-3-6-13-11-16(21)19-17(18-13)23-10-9-22-15-8-5-4-7-14(15)12(2)20/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,18,19,21)
InChIKeyLHIQKEQVLOUHIA-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.10
Rot. Bonds8

About 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136969503) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136969503
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCOc2ccccc2C(C)=O)n1
InChIInChI=1S/C17H20N2O3S/c1-3-6-13-11-16(21)19-17(18-13)23-10-9-22-15-8-5-4-7-14(15)12(2)20/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,18,19,21)
InChIKeyLHIQKEQVLOUHIA-UHFFFAOYSA-N
XLogP3.10
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.10
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

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685035
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547371
1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112775404
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135447079
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685058
3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626330
2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135933599
4-(ethylsulfanylmethyl)-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 136686624
ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate
CID 135985982
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 136969503) is 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCCOc2ccccc2C(C)=O)n1.
What is the InChIKey of 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is LHIQKEQVLOUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-6-13-11-16(21)19-17(18-13)23-10-9-22-15-8-5-4-7-14(15)12(2)20/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 332.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136969503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).