2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H18FN3O2S — CID 136507757

IUPAC2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CSc1ccccc1)N1CCc2c(nc(-c3ccc(F)cc3)[nH]c2=O)C1
InChIInChI=1S/C21H18FN3O2S/c22-15-8-6-14(7-9-15)20-23-18-12-25(11-10-17(18)21(27)24-20)19(26)13-28-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,23,24,27)
InChIKeyDCLUPUOBOOQKFL-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.25
Rot. Bonds4

About 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136507757) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136507757
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CSc1ccccc1)N1CCc2c(nc(-c3ccc(F)cc3)[nH]c2=O)C1
InChIInChI=1S/C21H18FN3O2S/c22-15-8-6-14(7-9-15)20-23-18-12-25(11-10-17(18)21(27)24-20)19(26)13-28-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,23,24,27)
InChIKeyDCLUPUOBOOQKFL-UHFFFAOYSA-N
XLogP3.25
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136507757) is 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(CSc1ccccc1)N1CCc2c(nc(-c3ccc(F)cc3)[nH]c2=O)C1.
What is the InChIKey of 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DCLUPUOBOOQKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c22-15-8-6-14(7-9-15)20-23-18-12-25(11-10-17(18)21(27)24-20)19(26)13-28-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,23,24,27).
What are the key properties of 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 395.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-(2-phenylsulfanylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136507757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).