2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C22H23N3O4S — CID 135431177

IUPAC2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C22H23N3O4S/c1-4-17-20(27)24-22(25(21(17)28)18-8-6-5-7-14(18)2)30-13-19(26)23-15-9-11-16(29-3)12-10-15/h5-12,27H,4,13H2,1-3H3,(H,23,26)
InChIKeyHJTVEXSJMDTOHQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.55
Rot. Bonds7

About 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 135431177) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID135431177
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C22H23N3O4S/c1-4-17-20(27)24-22(25(21(17)28)18-8-6-5-7-14(18)2)30-13-19(26)23-15-9-11-16(29-3)12-10-15/h5-12,27H,4,13H2,1-3H3,(H,23,26)
InChIKeyHJTVEXSJMDTOHQ-UHFFFAOYSA-N
XLogP3.55
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 135431177) is 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is CCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(-c2ccccc2C)c1=O.
What is the InChIKey of 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is HJTVEXSJMDTOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-17-20(27)24-22(25(21(17)28)18-8-6-5-7-14(18)2)30-13-19(26)23-15-9-11-16(29-3)12-10-15/h5-12,27H,4,13H2,1-3H3,(H,23,26).
What are the key properties of 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 425.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135431177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).