2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C25H29N3O4S — CID 135398989

IUPAC2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C25H29N3O4S/c1-5-6-7-21-23(30)27-25(28(24(21)31)19-11-8-16(2)17(3)14-19)33-15-22(29)26-18-9-12-20(32-4)13-10-18/h8-14,30H,5-7,15H2,1-4H3,(H,26,29)
InChIKeyAYMPCDNNVRNBPI-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.64
Rot. Bonds9

About 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 135398989) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID135398989
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C25H29N3O4S/c1-5-6-7-21-23(30)27-25(28(24(21)31)19-11-8-16(2)17(3)14-19)33-15-22(29)26-18-9-12-20(32-4)13-10-18/h8-14,30H,5-7,15H2,1-4H3,(H,26,29)
InChIKeyAYMPCDNNVRNBPI-UHFFFAOYSA-N
XLogP4.64
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 135398989) is 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is CCCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is AYMPCDNNVRNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-5-6-7-21-23(30)27-25(28(24(21)31)19-11-8-16(2)17(3)14-19)33-15-22(29)26-18-9-12-20(32-4)13-10-18/h8-14,30H,5-7,15H2,1-4H3,(H,26,29).
What are the key properties of 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 467.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butyl-1-(3,4-dimethylphenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135398989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).