N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide

C25H20FN3O3S — CID 137118905

IUPACN-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(O)cc(=O)n1-c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20FN3O3S/c26-19-11-13-20(14-12-19)29-23(32)15-21(30)28-25(29)33-16-22(31)27-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,24,30H,16H2,(H,27,31)
InChIKeyHVWISBOLHZHVKE-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.08
Rot. Bonds7

About N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 137118905) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID137118905
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC NameN-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(O)cc(=O)n1-c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20FN3O3S/c26-19-11-13-20(14-12-19)29-23(32)15-21(30)28-25(29)33-16-22(31)27-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,24,30H,16H2,(H,27,31)
InChIKeyHVWISBOLHZHVKE-UHFFFAOYSA-N
XLogP4.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 135510983
2-(4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135408913
N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744042
2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135402235
6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
CID 135402231
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
2-[4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 135427541
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide
CID 2202664
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2121008
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42976264

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 137118905) is N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(O)cc(=O)n1-c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is HVWISBOLHZHVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-19-11-13-20(14-12-19)29-23(32)15-21(30)28-25(29)33-16-22(31)27-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,24,30H,16H2,(H,27,31).
What are the key properties of N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 461.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 137118905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).