2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride

C42H46ClF8N13O7S2 — CID 167624060

About 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride

2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride (PubChem CID 167624060) has the molecular formula C42H46ClF8N13O7S2 and a molecular weight of 1096.48 g/mol. Its IUPAC name is 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
• PubChem CID: 167624060
• Molecular Formula: C42H46ClF8N13O7S2
• Molecular Weight: 1096.48 g/mol
• Exact Mass: 1095.26
• IUPAC Name: 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
• SMILES: C.CCc1nc2ncc(F)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(F)cn2c1C(=O)O.Cl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1
• InChI: InChI=1S/C21H20F4N6O3S.C11H13F3N4O2S.C9H8FN3O2.CH4.ClH/c1-2-17-19(30-12-15(22)11-26-20(30)28-17)18(32)8-5-14-3-6-16(7-4-14)31-10-9-29(13-27-31)35(33,34)21(23,24)25;12-11(13,14)21(19,20)17-5-6-18(16-8-17)10-3-1-9(7-15)2-4-10;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;;/h3-4,6-7,11-13H,2,5,8-10H2,1H3;1-4,8H,5-7,15H2;3-4H,2H2,1H3,(H,14,15);1H4;1H
• InChIKey: OKKLODSUEJPXSX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 246.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.48
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The IUPAC name of 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride (CID 167624060) is 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride.

What is the SMILES notation for 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The canonical SMILES for 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride is C.CCc1nc2ncc(F)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.CCc1nc2ncc(F)cn2c1C(=O)O.Cl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.

What is the InChIKey of 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The InChIKey is OKKLODSUEJPXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O3S.C11H13F3N4O2S.C9H8FN3O2.CH4.ClH/c1-2-17-19(30-12-15(22)11-26-20(30)28-17)18(32)8-5-14-3-6-16(7-4-14)31-10-9-29(13-27-31)35(33,34)21(23,24)25;12-11(13,14)21(19,20)17-5-6-18(16-8-17)10-3-1-9(7-15)2-4-10;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;;/h3-4,6-7,11-13H,2,5,8-10H2,1H3;1-4,8H,5-7,15H2;3-4H,2H2,1H3,(H,14,15);1H4;1H.

What are the key properties of 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride has a molecular weight of 1096.48 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;methane;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 167624060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).