4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one

C24H23F3N4O3S — CID 169080995

IUPAC4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C(F)(F)F)c(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C24H23F3N4O3S/c1-23(2)13-29-21(32)17-6-4-14(11-19(17)23)20-8-9-28-22(31-20)30-16-5-7-18(24(25,26)27)15(10-16)12-35(3,33)34/h4-11H,12-13H2,1-3H3,(H,29,32)(H,28,30,31)
InChIKeyFNKRJRUAEDTXEZ-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.47
Rot. Bonds5

About 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one

4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (PubChem CID 169080995) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
PubChem CID169080995
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C(F)(F)F)c(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C24H23F3N4O3S/c1-23(2)13-29-21(32)17-6-4-14(11-19(17)23)20-8-9-28-22(31-20)30-16-5-7-18(24(25,26)27)15(10-16)12-35(3,33)34/h4-11H,12-13H2,1-3H3,(H,29,32)(H,28,30,31)
InChIKeyFNKRJRUAEDTXEZ-UHFFFAOYSA-N
XLogP4.47
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (CID 169080995) is 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C(F)(F)F)c(CS(C)(=O)=O)c4)n3)cc21.
What is the InChIKey of 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The InChIKey is FNKRJRUAEDTXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-23(2)13-29-21(32)17-6-4-14(11-19(17)23)20-8-9-28-22(31-20)30-16-5-7-18(24(25,26)27)15(10-16)12-35(3,33)34/h4-11H,12-13H2,1-3H3,(H,29,32)(H,28,30,31).
What are the key properties of 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one has a molecular weight of 504.53 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169080995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).