N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

C18H23N3O5S — CID 135543449

IUPACN-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc(O)cc(=O)n2CC(C)C)c1
InChIInChI=1S/C18H23N3O5S/c1-11(2)9-21-17(24)8-15(22)20-18(21)27-10-16(23)19-13-7-12(25-3)5-6-14(13)26-4/h5-8,11,22H,9-10H2,1-4H3,(H,19,23)
InChIKeyXZEJEZIBHOXHNH-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.35
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135543449) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135543449
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc(O)cc(=O)n2CC(C)C)c1
InChIInChI=1S/C18H23N3O5S/c1-11(2)9-21-17(24)8-15(22)20-18(21)27-10-16(23)19-13-7-12(25-3)5-6-14(13)26-4/h5-8,11,22H,9-10H2,1-4H3,(H,19,23)
InChIKeyXZEJEZIBHOXHNH-UHFFFAOYSA-N
XLogP2.35
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135543449) is N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is COc1ccc(OC)c(NC(=O)CSc2nc(O)cc(=O)n2CC(C)C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XZEJEZIBHOXHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-11(2)9-21-17(24)8-15(22)20-18(21)27-10-16(23)19-13-7-12(25-3)5-6-14(13)26-4/h5-8,11,22H,9-10H2,1-4H3,(H,19,23).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 393.47 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135543449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).