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

C24H26N4O3S — CID 169080974

IUPAC4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCc1ccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1CS(C)(=O)=O
InChIInChI=1S/C24H26N4O3S/c1-15-5-7-18(11-17(15)13-32(4,30)31)27-23-25-10-9-21(28-23)16-6-8-19-20(12-16)24(2,3)14-26-22(19)29/h5-12H,13-14H2,1-4H3,(H,26,29)(H,25,27,28)
InChIKeyQXBWYVCMKYHWQB-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.76
Rot. Bonds5

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

4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (PubChem CID 169080974) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
PubChem CID169080974
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCc1ccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1CS(C)(=O)=O
InChIInChI=1S/C24H26N4O3S/c1-15-5-7-18(11-17(15)13-32(4,30)31)27-23-25-10-9-21(28-23)16-6-8-19-20(12-16)24(2,3)14-26-22(19)29/h5-12H,13-14H2,1-4H3,(H,26,29)(H,25,27,28)
InChIKeyQXBWYVCMKYHWQB-UHFFFAOYSA-N
XLogP3.76
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.76
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-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (CID 169080974) is 4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is Cc1ccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1CS(C)(=O)=O.
What is the InChIKey of 4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The InChIKey is QXBWYVCMKYHWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-15-5-7-18(11-17(15)13-32(4,30)31)27-23-25-10-9-21(28-23)16-6-8-19-20(12-16)24(2,3)14-26-22(19)29/h5-12H,13-14H2,1-4H3,(H,26,29)(H,25,27,28).
What are the key properties of 4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
4,4-dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one has a molecular weight of 450.56 g/mol, XLogP of 3.76, 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-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169080974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).