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

C21H20FN3O3S — CID 136666816

IUPAC7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c(nc(-c4ccc(F)cc4)[nH]c3=O)C2)cc1C
InChIInChI=1S/C21H20FN3O3S/c1-13-3-8-17(11-14(13)2)29(27,28)25-10-9-18-19(12-25)23-20(24-21(18)26)15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,24,26)
InChIKeyKWICBTRZBCDWSV-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.94
Rot. Bonds3

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

7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136666816) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136666816
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c(nc(-c4ccc(F)cc4)[nH]c3=O)C2)cc1C
InChIInChI=1S/C21H20FN3O3S/c1-13-3-8-17(11-14(13)2)29(27,28)25-10-9-18-19(12-25)23-20(24-21(18)26)15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,24,26)
InChIKeyKWICBTRZBCDWSV-UHFFFAOYSA-N
XLogP2.94
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136666816) is 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(S(=O)(=O)N2CCc3c(nc(-c4ccc(F)cc4)[nH]c3=O)C2)cc1C.
What is the InChIKey of 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KWICBTRZBCDWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-13-3-8-17(11-14(13)2)29(27,28)25-10-9-18-19(12-25)23-20(24-21(18)26)15-4-6-16(22)7-5-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,24,26).
What are the key properties of 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 413.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylphenyl)sulfonyl-2-(4-fluorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136666816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).