2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole

C80H94ClF3N16O4S4 — CID 158517192

About 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole

2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole (PubChem CID 158517192) has the molecular formula C80H94ClF3N16O4S4 and a molecular weight of 1564.45 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole.

Molecular Properties

• Compound Name: 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
• PubChem CID: 158517192
• Molecular Formula: C80H94ClF3N16O4S4
• Molecular Weight: 1564.45 g/mol
• Exact Mass: 1562.62
• IUPAC Name: 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole
• SMILES: CSc1ccc2cc3n(c2c1)CCN(c1nccc(C)n1)C3C(C)C.CSc1ccc2cc3n(c2c1)CCNC3C(C)C.Cc1ccnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)n1.Cc1ccnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)n1.FC(F)(F)c1ccnc(Cl)n1
• InChI: InChI=1S/2C20H24N4O2S.C20H24N4S.C15H20N2S.C5H2ClF3N2/c2*1-13(2)19-18-11-15-5-6-16(27(4,25)26)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20;1-13(2)19-18-11-15-5-6-16(25-4)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20;1-10(2)15-14-8-11-4-5-12(18-3)9-13(11)17(14)7-6-16-15;6-4-10-2-1-3(11-4)5(7,8)9/h2*5-8,11-13,19H,9-10H2,1-4H3;5-8,11-13,19H,9-10H2,1-4H3;4-5,8-10,15-16H,6-7H2,1-3H3;1-2H/t2*19-;;;/m10.../s1
• InChIKey: HLTULFAGUPTWLB-UEWDSPRVSA-N
• XLogP: 17.21
• TPSA: 212.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.45
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The IUPAC name of 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole (CID 158517192) is 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole.

What is the SMILES notation for 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The canonical SMILES for 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole is CSc1ccc2cc3n(c2c1)CCN(c1nccc(C)n1)C3C(C)C.CSc1ccc2cc3n(c2c1)CCNC3C(C)C.Cc1ccnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)n1.Cc1ccnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)n1.FC(F)(F)c1ccnc(Cl)n1.

What is the InChIKey of 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

The InChIKey is HLTULFAGUPTWLB-UEWDSPRVSA-N. The full InChI is InChI=1S/2C20H24N4O2S.C20H24N4S.C15H20N2S.C5H2ClF3N2/c2*1-13(2)19-18-11-15-5-6-16(27(4,25)26)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20;1-13(2)19-18-11-15-5-6-16(25-4)12-17(15)23(18)9-10-24(19)20-21-8-7-14(3)22-20;1-10(2)15-14-8-11-4-5-12(18-3)9-13(11)17(14)7-6-16-15;6-4-10-2-1-3(11-4)5(7,8)9/h2*5-8,11-13,19H,9-10H2,1-4H3;5-8,11-13,19H,9-10H2,1-4H3;4-5,8-10,15-16H,6-7H2,1-3H3;1-2H/t2*19-;;;/m10.../s1.

What are the key properties of 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole?

2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole has a molecular weight of 1564.45 g/mol, XLogP of 17.21, 11 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1R)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;(1S)-2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indole;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole is sourced from PubChem (CID 158517192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).