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

C27H25N3O4S — CID 135439000

IUPAC2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H25N3O4S/c1-18-8-10-20(11-9-18)28-24(31)17-35-27-29-25(32)23(16-19-6-4-3-5-7-19)26(33)30(27)21-12-14-22(34-2)15-13-21/h3-15,32H,16-17H2,1-2H3,(H,28,31)
InChIKeyLTOROPVWFMTUEM-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.58
Rot. Bonds8

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

2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 135439000) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID135439000
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C27H25N3O4S/c1-18-8-10-20(11-9-18)28-24(31)17-35-27-29-25(32)23(16-19-6-4-3-5-7-19)26(33)30(27)21-12-14-22(34-2)15-13-21/h3-15,32H,16-17H2,1-2H3,(H,28,31)
InChIKeyLTOROPVWFMTUEM-UHFFFAOYSA-N
XLogP4.58
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1073879
2-{[5-butyl-1-(3,4-dimethylphenyl)-6-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135398989
N-(4-methoxyphenyl)-2-{[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135419163
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073972
N-[4-(acetylamino)phenyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 1272945
N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 2351921
2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 2617282
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate
CID 3126837
N-(4-methoxyphenyl)-2-{[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroquinazolin-2-yl]thio}acetamide
CID 3239130
3-((4,6-Dihydroxy-5-propylpyrimidin-2-yl)thio)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione hydrochloride
CID 16681964
N-(4-methoxyphenyl)-1-methyl-6-oxo-2-((2-oxo-2-(phenethylamino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572158
2-[(4-ethylphenyl)amino]-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135398935

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 135439000) is 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(C)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-methylphenyl)acetamide?
The InChIKey is LTOROPVWFMTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-18-8-10-20(11-9-18)28-24(31)17-35-27-29-25(32)23(16-19-6-4-3-5-7-19)26(33)30(27)21-12-14-22(34-2)15-13-21/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-(4-methylphenyl)acetamide?
2-[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.58, 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-methylphenyl)acetamide is sourced from PubChem (CID 135439000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).