N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

C23H25N3O5S — CID 135648213

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(O)cc(=O)n2-c2cccc(C)c2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-15-5-4-6-17(11-15)26-22(29)13-20(27)25-23(26)32-14-21(28)24-10-9-16-7-8-18(30-2)19(12-16)31-3/h4-8,11-13,27H,9-10,14H2,1-3H3,(H,24,28)
InChIKeyZPXXLNGXFLYOMZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.71
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135648213) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135648213
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(O)cc(=O)n2-c2cccc(C)c2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-15-5-4-6-17(11-15)26-22(29)13-20(27)25-23(26)32-14-21(28)24-10-9-16-7-8-18(30-2)19(12-16)31-3/h4-8,11-13,27H,9-10,14H2,1-3H3,(H,24,28)
InChIKeyZPXXLNGXFLYOMZ-UHFFFAOYSA-N
XLogP2.71
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 42734596
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637927
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1039844
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 3262699
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013989
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7196821
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936236
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40665339
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954271
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7042763

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135648213) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc(O)cc(=O)n2-c2cccc(C)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is ZPXXLNGXFLYOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15-5-4-6-17(11-15)26-22(29)13-20(27)25-23(26)32-14-21(28)24-10-9-16-7-8-18(30-2)19(12-16)31-3/h4-8,11-13,27H,9-10,14H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 455.54 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135648213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).