2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide

C21H21N3O4S — CID 135447319

IUPAC2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2cccc(OC)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N3O4S/c1-3-17-19(26)23-21(24(20(17)27)15-9-5-4-6-10-15)29-13-18(25)22-14-8-7-11-16(12-14)28-2/h4-12,26H,3,13H2,1-2H3,(H,22,25)
InChIKeyYRDVSHFCNSKOET-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.24
Rot. Bonds7

About 2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide

2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 135447319) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
PubChem CID135447319
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2cccc(OC)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N3O4S/c1-3-17-19(26)23-21(24(20(17)27)15-9-5-4-6-10-15)29-13-18(25)22-14-8-7-11-16(12-14)28-2/h4-12,26H,3,13H2,1-2H3,(H,22,25)
InChIKeyYRDVSHFCNSKOET-UHFFFAOYSA-N
XLogP3.24
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.24
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-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide (CID 135447319) is 2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide is CCc1c(O)nc(SCC(=O)Nc2cccc(OC)c2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The InChIKey is YRDVSHFCNSKOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-17-19(26)23-21(24(20(17)27)15-9-5-4-6-10-15)29-13-18(25)22-14-8-7-11-16(12-14)28-2/h4-12,26H,3,13H2,1-2H3,(H,22,25).
What are the key properties of 2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
2-(5-ethyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 411.48 g/mol, XLogP of 3.24, 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-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 135447319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).