2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid

C27H30Cl2F3N5O5S — CID 70136196

About 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid

2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid (PubChem CID 70136196) has the molecular formula C27H30Cl2F3N5O5S and a molecular weight of 664.53 g/mol. Its IUPAC name is 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
• PubChem CID: 70136196
• Molecular Formula: C27H30Cl2F3N5O5S
• Molecular Weight: 664.53 g/mol
• Exact Mass: 663.13
• IUPAC Name: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
• SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O
• InChI: InChI=1S/C17H11Cl2F3O5.C10H19N5S/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h2-8H,1H3,(H,23,24);6H2,1-5H3,(H2,11,12,13,14,15)/t8-;/m0./s1
• InChIKey: KMLVSVHFZJYVFR-QRPNPIFTSA-N
• XLogP: 7.67
• TPSA: 135.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.53
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid?

The IUPAC name of 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid (CID 70136196) is 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid.

What is the SMILES notation for 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid?

The canonical SMILES for 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid is CCNc1nc(NC(C)(C)C)nc(SC)n1.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.

What is the InChIKey of 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid?

The InChIKey is KMLVSVHFZJYVFR-QRPNPIFTSA-N. The full InChI is InChI=1S/C17H11Cl2F3O5.C10H19N5S/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h2-8H,1H3,(H,23,24);6H2,1-5H3,(H2,11,12,13,14,15)/t8-;/m0./s1.

What are the key properties of 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid?

2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid has a molecular weight of 664.53 g/mol, XLogP of 7.67, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid is sourced from PubChem (CID 70136196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).