1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine

C26H29F3N8O2S — CID 178172933

About 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine (PubChem CID 178172933) has the molecular formula C26H29F3N8O2S and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine
• PubChem CID: 178172933
• Molecular Formula: C26H29F3N8O2S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.21
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine
• SMILES: COc1ccc(-c2nnc(-c3ccnc(Nc4cc(N)c(N(C)CCN(C)C)cc4OCC(F)(F)F)n3)s2)cc1
• InChI: InChI=1S/C26H29F3N8O2S/c1-36(2)11-12-37(3)21-14-22(39-15-26(27,28)29)20(13-18(21)30)33-25-31-10-9-19(32-25)24-35-34-23(40-24)16-5-7-17(38-4)8-6-16/h5-10,13-14H,11-12,15,30H2,1-4H3,(H,31,32,33)
• InChIKey: NCGJWSFGUFRGAC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine (CID 178172933) is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine is COc1ccc(-c2nnc(-c3ccnc(Nc4cc(N)c(N(C)CCN(C)C)cc4OCC(F)(F)F)n3)s2)cc1.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine?

The InChIKey is NCGJWSFGUFRGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2S/c1-36(2)11-12-37(3)21-14-22(39-15-26(27,28)29)20(13-18(21)30)33-25-31-10-9-19(32-25)24-35-34-23(40-24)16-5-7-17(38-4)8-6-16/h5-10,13-14H,11-12,15,30H2,1-4H3,(H,31,32,33).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine has a molecular weight of 574.63 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine is sourced from PubChem (CID 178172933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).