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

C23H24N4O3S — CID 169081037

IUPAC4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C23H24N4O3S/c1-23(2)14-25-21(28)18-8-7-16(12-19(18)23)20-9-10-24-22(27-20)26-17-6-4-5-15(11-17)13-31(3,29)30/h4-12H,13-14H2,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyPHHHURPMPCTKCD-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.45
Rot. Bonds5

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

4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (PubChem CID 169081037) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
PubChem CID169081037
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C23H24N4O3S/c1-23(2)14-25-21(28)18-8-7-16(12-19(18)23)20-9-10-24-22(27-20)26-17-6-4-5-15(11-17)13-31(3,29)30/h4-12H,13-14H2,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyPHHHURPMPCTKCD-UHFFFAOYSA-N
XLogP3.45
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.45
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)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (CID 169081037) is 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc21.
What is the InChIKey of 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The InChIKey is PHHHURPMPCTKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-23(2)14-25-21(28)18-8-7-16(12-19(18)23)20-9-10-24-22(27-20)26-17-6-4-5-15(11-17)13-31(3,29)30/h4-12H,13-14H2,1-3H3,(H,25,28)(H,24,26,27).
What are the key properties of 4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
4,4-dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one has a molecular weight of 436.54 g/mol, XLogP of 3.45, 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)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169081037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).