N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide

C25H20FN3O3S — CID 135467350

IUPACN-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1c(O)nc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H20FN3O3S/c1-14-23(31)28-25(29(24(14)32)18-10-8-17(26)9-11-18)33-13-21(30)27-20-12-7-16-6-5-15-3-2-4-19(20)22(15)16/h2-4,7-12,31H,5-6,13H2,1H3,(H,27,30)
InChIKeyXYOGPZJRKLGLHI-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.37
Rot. Bonds5

About N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide

N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135467350) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135467350
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC NameN-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1c(O)nc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H20FN3O3S/c1-14-23(31)28-25(29(24(14)32)18-10-8-17(26)9-11-18)33-13-21(30)27-20-12-7-16-6-5-15-3-2-4-19(20)22(15)16/h2-4,7-12,31H,5-6,13H2,1H3,(H,27,30)
InChIKeyXYOGPZJRKLGLHI-UHFFFAOYSA-N
XLogP4.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135467350) is N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide is Cc1c(O)nc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XYOGPZJRKLGLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-14-23(31)28-25(29(24(14)32)18-10-8-17(26)9-11-18)33-13-21(30)27-20-12-7-16-6-5-15-3-2-4-19(20)22(15)16/h2-4,7-12,31H,5-6,13H2,1H3,(H,27,30).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 461.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-yl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135467350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).