2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C22H21FN6O2S — CID 55392856

IUPAC2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)cc(=O)n12
InChIInChI=1S/C22H21FN6O2S/c1-15-4-2-7-19-24-17(13-20(30)28(15)19)14-32-22-26-25-21(27-8-10-31-11-9-27)29(22)18-6-3-5-16(23)12-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeyORMCIVYTVLXYJR-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.85
Rot. Bonds5

About 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 55392856) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID55392856
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)cc(=O)n12
InChIInChI=1S/C22H21FN6O2S/c1-15-4-2-7-19-24-17(13-20(30)28(15)19)14-32-22-26-25-21(27-8-10-31-11-9-27)29(22)18-6-3-5-16(23)12-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeyORMCIVYTVLXYJR-UHFFFAOYSA-N
XLogP2.85
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

6-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55393492
1-[3-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 37253055
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 24558452
ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 27777855
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
5-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60613550
4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 46691876
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216932
4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24680749
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8970188
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51210134

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 55392856) is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)cc(=O)n12.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ORMCIVYTVLXYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-15-4-2-7-19-24-17(13-20(30)28(15)19)14-32-22-26-25-21(27-8-10-31-11-9-27)29(22)18-6-3-5-16(23)12-18/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 452.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55392856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).