2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C19H11Cl3F3N5S2 — CID 87781925

About 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 87781925) has the molecular formula C19H11Cl3F3N5S2 and a molecular weight of 536.82 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

• Compound Name: 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
• PubChem CID: 87781925
• Molecular Formula: C19H11Cl3F3N5S2
• Molecular Weight: 536.82 g/mol
• Exact Mass: 534.95
• IUPAC Name: 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
• SMILES: Cc1nc(N)c2nc(N(c3ccc(SC(F)(F)F)c(Cl)c3)c3c(Cl)cccc3Cl)sc2n1
• InChI: InChI=1S/C19H11Cl3F3N5S2/c1-8-27-16(26)14-17(28-8)31-18(29-14)30(15-10(20)3-2-4-11(15)21)9-5-6-13(12(22)7-9)32-19(23,24)25/h2-7H,1H3,(H2,26,27,28)
• InChIKey: JWXSQBLEHGRQJU-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.82
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?

The IUPAC name of 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 87781925) is 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

What is the SMILES notation for 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?

The canonical SMILES for 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1nc(N)c2nc(N(c3ccc(SC(F)(F)F)c(Cl)c3)c3c(Cl)cccc3Cl)sc2n1.

What is the InChIKey of 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?

The InChIKey is JWXSQBLEHGRQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3F3N5S2/c1-8-27-16(26)14-17(28-8)31-18(29-14)30(15-10(20)3-2-4-11(15)21)9-5-6-13(12(22)7-9)32-19(23,24)25/h2-7H,1H3,(H2,26,27,28).

What are the key properties of 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?

2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 536.82 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 87781925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).