6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

C21H22F3N7O5S — CID 165126368

About 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165126368) has the molecular formula C21H22F3N7O5S and a molecular weight of 541.51 g/mol. Its IUPAC name is 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 165126368
• Molecular Formula: C21H22F3N7O5S
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.14
• IUPAC Name: 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• SMILES: COCc1nc2ncc(OC)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1
• InChI: InChI=1S/C21H22F3N7O5S/c1-35-12-17-18(30-11-16(36-2)10-26-20(30)28-17)19(32)25-9-14-3-5-15(6-4-14)31-8-7-29(13-27-31)37(33,34)21(22,23)24/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,25,32)
• InChIKey: BXRBRCYDUZBDIJ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 130.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 165126368) is 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is COCc1nc2ncc(OC)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.

What is the InChIKey of 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is BXRBRCYDUZBDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O5S/c1-35-12-17-18(30-11-16(36-2)10-26-20(30)28-17)19(32)25-9-14-3-5-15(6-4-14)31-8-7-29(13-27-31)37(33,34)21(22,23)24/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,25,32).

What are the key properties of 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-(methoxymethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165126368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).