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

C27H25N3O5S — CID 135416113

IUPAC2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H25N3O5S/c1-34-20-14-12-19(13-15-20)30-26(33)21(16-18-8-4-3-5-9-18)25(32)29-27(30)36-17-24(31)28-22-10-6-7-11-23(22)35-2/h3-15,32H,16-17H2,1-2H3,(H,28,31)
InChIKeyOBGHXGPFBRFUPF-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.28
Rot. Bonds9

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

2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 135416113) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID135416113
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H25N3O5S/c1-34-20-14-12-19(13-15-20)30-26(33)21(16-18-8-4-3-5-9-18)25(32)29-27(30)36-17-24(31)28-22-10-6-7-11-23(22)35-2/h3-15,32H,16-17H2,1-2H3,(H,28,31)
InChIKeyOBGHXGPFBRFUPF-UHFFFAOYSA-N
XLogP4.28
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 135416113) is 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc(O)c(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is OBGHXGPFBRFUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-34-20-14-12-19(13-15-20)30-26(33)21(16-18-8-4-3-5-9-18)25(32)29-27(30)36-17-24(31)28-22-10-6-7-11-23(22)35-2/h3-15,32H,16-17H2,1-2H3,(H,28,31).
What are the key properties of 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 503.58 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 135416113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).