4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

C17H22N2O3S — CID 136685187

IUPAC4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCCCc1cc(=O)[nH]c(SCCOc2ccc(OC)cc2)n1
InChIInChI=1S/C17H22N2O3S/c1-3-4-5-13-12-16(20)19-17(18-13)23-11-10-22-15-8-6-14(21-2)7-9-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19,20)
InChIKeyOAXISVKYNIEVBY-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.29
Rot. Bonds9

About 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one

4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 136685187) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID136685187
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCCCc1cc(=O)[nH]c(SCCOc2ccc(OC)cc2)n1
InChIInChI=1S/C17H22N2O3S/c1-3-4-5-13-12-16(20)19-17(18-13)23-11-10-22-15-8-6-14(21-2)7-9-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19,20)
InChIKeyOAXISVKYNIEVBY-UHFFFAOYSA-N
XLogP3.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.29
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-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687252
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684367
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136685686
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686722
2-[2-(4-methylphenoxy)ethylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686243
4-(ethylsulfanylmethyl)-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 136686624
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
2-[2-(2-acetylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136969503
4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135435935
2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 137201107
4-amino-2-[2-(2-butoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135547371

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one (CID 136685187) is 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is CCCCc1cc(=O)[nH]c(SCCOc2ccc(OC)cc2)n1.
What is the InChIKey of 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is OAXISVKYNIEVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-4-5-13-12-16(20)19-17(18-13)23-11-10-22-15-8-6-14(21-2)7-9-15/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one?
4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 334.44 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136685187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).