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

C17H22N2O4S — CID 136687252

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(OCCSc2nc(COC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H22N2O4S/c1-12(2)23-11-13-10-16(20)19-17(18-13)24-9-8-22-15-6-4-14(21-3)5-7-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,19,20)
InChIKeyXNVWDSXKNOINRD-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.87
Rot. Bonds9

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

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one (PubChem CID 136687252) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
PubChem CID136687252
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(OCCSc2nc(COC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H22N2O4S/c1-12(2)23-11-13-10-16(20)19-17(18-13)24-9-8-22-15-6-4-14(21-3)5-7-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,19,20)
InChIKeyXNVWDSXKNOINRD-UHFFFAOYSA-N
XLogP2.87
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 136685187
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684367
2-[2-(4-methylphenoxy)ethylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686243
2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687174
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136685686
4-methyl-2-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135435935
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685035
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686722
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
4-(ethylsulfanylmethyl)-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 136686624
2-[(4-nitrophenyl)methylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687172
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135416153

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one (CID 136687252) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one is COc1ccc(OCCSc2nc(COC(C)C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one?
The InChIKey is XNVWDSXKNOINRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12(2)23-11-13-10-16(20)19-17(18-13)24-9-8-22-15-6-4-14(21-3)5-7-15/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one has a molecular weight of 350.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136687252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).