2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

C19H18ClF3N6O3S2 — CID 56587931

About 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 56587931) has the molecular formula C19H18ClF3N6O3S2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 56587931
• Molecular Formula: C19H18ClF3N6O3S2
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.05
• IUPAC Name: 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCSc1nnc(NC(=O)c2nc(N(C)Cc3ccccc3)ncc2Cl)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H17ClN6OS2.C2HF3O2/c1-3-26-17-23-22-16(27-17)21-14(25)13-12(18)9-19-15(20-13)24(2)10-11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-9H,3,10H2,1-2H3,(H,21,22,25);(H,6,7)
• InChIKey: RIXUSKYDGDJPSM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 121.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 56587931) is 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is CCSc1nnc(NC(=O)c2nc(N(C)Cc3ccccc3)ncc2Cl)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is RIXUSKYDGDJPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6OS2.C2HF3O2/c1-3-26-17-23-22-16(27-17)21-14(25)13-12(18)9-19-15(20-13)24(2)10-11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-9H,3,10H2,1-2H3,(H,21,22,25);(H,6,7).

What are the key properties of 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?

2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.97 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56587931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).