2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine

C21H22N4O2S — CID 50840660

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine
SMILESCCc1ccc(S(=O)(=O)c2cnc(N3CCc4ccccc4C3)nc2N)cc1
InChIInChI=1S/C21H22N4O2S/c1-2-15-7-9-18(10-8-15)28(26,27)19-13-23-21(24-20(19)22)25-12-11-16-5-3-4-6-17(16)14-25/h3-10,13H,2,11-12,14H2,1H3,(H2,22,23,24)
InChIKeyWCWLCYAYPPTBFX-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.02
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine (PubChem CID 50840660) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine
PubChem CID50840660
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine
SMILESCCc1ccc(S(=O)(=O)c2cnc(N3CCc4ccccc4C3)nc2N)cc1
InChIInChI=1S/C21H22N4O2S/c1-2-15-7-9-18(10-8-15)28(26,27)19-13-23-21(24-20(19)22)25-12-11-16-5-3-4-6-17(16)14-25/h3-10,13H,2,11-12,14H2,1H3,(H2,22,23,24)
InChIKeyWCWLCYAYPPTBFX-UHFFFAOYSA-N
XLogP3.02
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine 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 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine (CID 50840660) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine is CCc1ccc(S(=O)(=O)c2cnc(N3CCc4ccccc4C3)nc2N)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine?
The InChIKey is WCWLCYAYPPTBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-2-15-7-9-18(10-8-15)28(26,27)19-13-23-21(24-20(19)22)25-12-11-16-5-3-4-6-17(16)14-25/h3-10,13H,2,11-12,14H2,1H3,(H2,22,23,24).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine has a molecular weight of 394.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine is sourced from PubChem (CID 50840660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).