4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C22H20N2O5S — CID 164517125

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc3c(c2)OCO3)nc(SCC(=O)c2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C22H20N2O5S/c1-2-16-17(9-13-3-8-19-20(10-13)29-12-28-19)23-22(24-21(16)27)30-11-18(26)14-4-6-15(25)7-5-14/h3-8,10,25H,2,9,11-12H2,1H3,(H,23,24,27)
InChIKeyIKTMNEQYGCKBOF-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.33
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 164517125) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID164517125
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc3c(c2)OCO3)nc(SCC(=O)c2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C22H20N2O5S/c1-2-16-17(9-13-3-8-19-20(10-13)29-12-28-19)23-22(24-21(16)27)30-11-18(26)14-4-6-15(25)7-5-14/h3-8,10,25H,2,9,11-12H2,1H3,(H,23,24,27)
InChIKeyIKTMNEQYGCKBOF-UHFFFAOYSA-N
XLogP3.33
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 166606650
4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479150
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135488234
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-pyrimidin-6-one
CID 146025316
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135441412
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713712
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3217068
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 584648

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 164517125) is 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2ccc3c(c2)OCO3)nc(SCC(=O)c2ccc(O)cc2)[nH]c1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is IKTMNEQYGCKBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-2-16-17(9-13-3-8-19-20(10-13)29-12-28-19)23-22(24-21(16)27)30-11-18(26)14-4-6-15(25)7-5-14/h3-8,10,25H,2,9,11-12H2,1H3,(H,23,24,27).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 424.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 164517125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).