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

C26H22ClN3O4S — CID 135408909

IUPAC2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C26H22ClN3O4S/c1-34-21-13-11-20(12-14-21)30-25(33)22(15-17-5-3-2-4-6-17)24(32)29-26(30)35-16-23(31)28-19-9-7-18(27)8-10-19/h2-14,32H,15-16H2,1H3,(H,28,31)
InChIKeyIUUOUOAPZYAJJW-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.92
Rot. Bonds8

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

2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide (PubChem CID 135408909) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
PubChem CID135408909
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C26H22ClN3O4S/c1-34-21-13-11-20(12-14-21)30-25(33)22(15-17-5-3-2-4-6-17)24(32)29-26(30)35-16-23(31)28-19-9-7-18(27)8-10-19/h2-14,32H,15-16H2,1H3,(H,28,31)
InChIKeyIUUOUOAPZYAJJW-UHFFFAOYSA-N
XLogP4.92
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide (CID 135408909) is 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)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-(4-chlorophenyl)acetamide?
The InChIKey is IUUOUOAPZYAJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-34-21-13-11-20(12-14-21)30-25(33)22(15-17-5-3-2-4-6-17)24(32)29-26(30)35-16-23(31)28-19-9-7-18(27)8-10-19/h2-14,32H,15-16H2,1H3,(H,28,31).
What are the key properties of 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide?
2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide has a molecular weight of 508.00 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-chlorophenyl)acetamide is sourced from PubChem (CID 135408909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).