2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

C21H21F3N4O2S3 — CID 168888639

About 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 168888639) has the molecular formula C21H21F3N4O2S3 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

• Compound Name: 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
• PubChem CID: 168888639
• Molecular Formula: C21H21F3N4O2S3
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.08
• IUPAC Name: 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
• SMILES: CSc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc(S(C)(=O)=O)cs3)n1)CCN(C)C2
• InChI: InChI=1S/C21H21F3N4O2S3/c1-28-5-4-12-6-16(17(31-2)7-13(12)10-28)26-20-25-9-15(21(22,23)24)19(27-20)18-8-14(11-32-18)33(3,29)30/h6-9,11H,4-5,10H2,1-3H3,(H,25,26,27)
• InChIKey: LYKRAPZKDFYQNC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?

The IUPAC name of 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 168888639) is 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.

What is the SMILES notation for 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?

The canonical SMILES for 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is CSc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc(S(C)(=O)=O)cs3)n1)CCN(C)C2.

What is the InChIKey of 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?

The InChIKey is LYKRAPZKDFYQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S3/c1-28-5-4-12-6-16(17(31-2)7-13(12)10-28)26-20-25-9-15(21(22,23)24)19(27-20)18-8-14(11-32-18)33(3,29)30/h6-9,11H,4-5,10H2,1-3H3,(H,25,26,27).

What are the key properties of 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?

2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 514.62 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-methylsulfanyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 168888639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).