2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride

C44H51ClF6N14O9S2 — CID 167605838

About 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride

2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride (PubChem CID 167605838) has the molecular formula C44H51ClF6N14O9S2 and a molecular weight of 1133.56 g/mol. Its IUPAC name is 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
• PubChem CID: 167605838
• Molecular Formula: C44H51ClF6N14O9S2
• Molecular Weight: 1133.56 g/mol
• Exact Mass: 1132.30
• IUPAC Name: 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
• SMILES: CCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)cc1.CCc1nc2ncc(C)cn2c1C(=O)O.COC1=NN(c2ccc(CN)cc2)CCN1S(=O)(=O)C(F)(F)F.Cl
• InChI: InChI=1S/C22H24F3N7O4S.C12H15F3N4O3S.C10H11N3O2.ClH/c1-4-17-18(30-13-14(2)11-27-20(30)28-17)19(33)26-12-15-5-7-16(8-6-15)31-9-10-32(21(29-31)36-3)37(34,35)22(23,24)25;1-22-11-17-18(10-4-2-9(8-16)3-5-10)6-7-19(11)23(20,21)12(13,14)15;1-3-7-8(9(14)15)13-5-6(2)4-11-10(13)12-7;/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,26,33);2-5H,6-8,16H2,1H3;4-5H,3H2,1-2H3,(H,14,15);1H
• InChIKey: SMKVJGXQNMOHSO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 277.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The IUPAC name of 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride (CID 167605838) is 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride.

What is the SMILES notation for 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The canonical SMILES for 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride is CCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)cc1.CCc1nc2ncc(C)cn2c1C(=O)O.COC1=NN(c2ccc(CN)cc2)CCN1S(=O)(=O)C(F)(F)F.Cl.

What is the InChIKey of 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The InChIKey is SMKVJGXQNMOHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O4S.C12H15F3N4O3S.C10H11N3O2.ClH/c1-4-17-18(30-13-14(2)11-27-20(30)28-17)19(33)26-12-15-5-7-16(8-6-15)31-9-10-32(21(29-31)36-3)37(34,35)22(23,24)25;1-22-11-17-18(10-4-2-9(8-16)3-5-10)6-7-19(11)23(20,21)12(13,14)15;1-3-7-8(9(14)15)13-5-6(2)4-11-10(13)12-7;/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,26,33);2-5H,6-8,16H2,1H3;4-5H,3H2,1-2H3,(H,14,15);1H.

What are the key properties of 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride has a molecular weight of 1133.56 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 167605838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).