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

C21H27N3O4S — CID 135439358

IUPAC2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H27N3O4S/c1-3-17-19(26)23-21(24(20(17)27)15-7-5-4-6-8-15)29-13-18(25)22-14-9-11-16(28-2)12-10-14/h9-12,15,26H,3-8,13H2,1-2H3,(H,22,25)
InChIKeyXPUFLKKZFRBTLK-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.76
Rot. Bonds7

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

2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 135439358) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID135439358
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H27N3O4S/c1-3-17-19(26)23-21(24(20(17)27)15-7-5-4-6-8-15)29-13-18(25)22-14-9-11-16(28-2)12-10-14/h9-12,15,26H,3-8,13H2,1-2H3,(H,22,25)
InChIKeyXPUFLKKZFRBTLK-UHFFFAOYSA-N
XLogP3.76
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide (CID 135439358) is 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide is CCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is XPUFLKKZFRBTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-17-19(26)23-21(24(20(17)27)15-7-5-4-6-8-15)29-13-18(25)22-14-9-11-16(28-2)12-10-14/h9-12,15,26H,3-8,13H2,1-2H3,(H,22,25).
What are the key properties of 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 417.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135439358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).