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

C22H22N4O3S — CID 169081031

IUPAC4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(S(C)(=O)=O)cc4)n3)cc21
InChIInChI=1S/C22H22N4O3S/c1-22(2)13-24-20(27)17-9-4-14(12-18(17)22)19-10-11-23-21(26-19)25-15-5-7-16(8-6-15)30(3,28)29/h4-12H,13H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyPDHUXFWSGVBZNI-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.31
Rot. Bonds4

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

4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (PubChem CID 169081031) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
PubChem CID169081031
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(S(C)(=O)=O)cc4)n3)cc21
InChIInChI=1S/C22H22N4O3S/c1-22(2)13-24-20(27)17-9-4-14(12-18(17)22)19-10-11-23-21(26-19)25-15-5-7-16(8-6-15)30(3,28)29/h4-12H,13H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyPDHUXFWSGVBZNI-UHFFFAOYSA-N
XLogP3.31
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one (CID 169081031) is 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(S(C)(=O)=O)cc4)n3)cc21.
What is the InChIKey of 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
The InChIKey is PDHUXFWSGVBZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-22(2)13-24-20(27)17-9-4-14(12-18(17)22)19-10-11-23-21(26-19)25-15-5-7-16(8-6-15)30(3,28)29/h4-12H,13H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of 4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one?
4,4-dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one has a molecular weight of 422.51 g/mol, XLogP of 3.31, 4 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-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169081031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).