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

C20H19N3O4S — CID 135421755

IUPAC2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc(O)cc2=O)cc1
InChIInChI=1S/C20H19N3O4S/c1-13-5-3-4-6-16(13)21-18(25)12-28-20-22-17(24)11-19(26)23(20)14-7-9-15(27-2)10-8-14/h3-11,24H,12H2,1-2H3,(H,21,25)
InChIKeySSIIXTAPDAXINL-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.99
Rot. Bonds6

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

2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 135421755) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID135421755
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc(O)cc2=O)cc1
InChIInChI=1S/C20H19N3O4S/c1-13-5-3-4-6-16(13)21-18(25)12-28-20-22-17(24)11-19(26)23(20)14-7-9-15(27-2)10-8-14/h3-11,24H,12H2,1-2H3,(H,21,25)
InChIKeySSIIXTAPDAXINL-UHFFFAOYSA-N
XLogP2.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (CID 135421755) is 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc(O)cc2=O)cc1.
What is the InChIKey of 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
The InChIKey is SSIIXTAPDAXINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-5-3-4-6-16(13)21-18(25)12-28-20-22-17(24)11-19(26)23(20)14-7-9-15(27-2)10-8-14/h3-11,24H,12H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?
2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 135421755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).