2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride

C78H97Cl4F9N22O13S3 — CID 167610807

About 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride

2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride (PubChem CID 167610807) has the molecular formula C78H97Cl4F9N22O13S3 and a molecular weight of 1959.77 g/mol. Its IUPAC name is 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride.

Molecular Properties

• Compound Name: 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride
• PubChem CID: 167610807
• Molecular Formula: C78H97Cl4F9N22O13S3
• Molecular Weight: 1959.77 g/mol
• Exact Mass: 1956.54
• IUPAC Name: 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride
• SMILES: CCc1ccc(N(N)CCN)cc1.CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)cc1.CCc1ccc(N2CCN=C(OC)N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.COC1=NN(c2ccc(CN)cc2)CCN1S(=O)(=O)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C22H22ClF3N6O4S.C13H16F3N3O3S.C12H15F3N4O3S.C12H17N3O.C10H17N3.C9H8ClN3O2.2ClH/c1-3-17-19(30-13-15(23)12-27-20(30)28-17)18(33)9-6-14-4-7-16(8-5-14)31-10-11-32(21(29-31)36-2)37(34,35)22(24,25)26;1-3-10-4-6-11(7-5-10)18-8-9-19(12(17-18)22-2)23(20,21)13(14,15)16;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;1-3-10-4-6-11(7-5-10)15-9-8-13-12(14-15)16-2;1-2-9-3-5-10(6-4-9)13(12)8-7-11;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;;/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3;4-7H,3,8-9H2,1-2H3;2-5H,6-8,16H2,1H3;4-7H,3,8-9H2,1-2H3,(H,13,14);3-6H,2,7-8,11-12H2,1H3;3-4H,2H2,1H3,(H,14,15);2*1H
• InChIKey: DVOYWQNDEGUTMU-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 419.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1959.77
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride?

The IUPAC name of 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride (CID 167610807) is 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride.

What is the SMILES notation for 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride?

The canonical SMILES for 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride is CCc1ccc(N(N)CCN)cc1.CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)cc1.CCc1ccc(N2CCN=C(OC)N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.COC1=NN(c2ccc(CN)cc2)CCN1S(=O)(=O)C(F)(F)F.Cl.Cl.

What is the InChIKey of 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride?

The InChIKey is DVOYWQNDEGUTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O4S.C13H16F3N3O3S.C12H15F3N4O3S.C12H17N3O.C10H17N3.C9H8ClN3O2.2ClH/c1-3-17-19(30-13-15(23)12-27-20(30)28-17)18(33)9-6-14-4-7-16(8-5-14)31-10-11-32(21(29-31)36-2)37(34,35)22(24,25)26;1-3-10-4-6-11(7-5-10)18-8-9-19(12(17-18)22-2)23(20,21)13(14,15)16;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;1-3-10-4-6-11(7-5-10)15-9-8-13-12(14-15)16-2;1-2-9-3-5-10(6-4-9)13(12)8-7-11;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;;/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3;4-7H,3,8-9H2,1-2H3;2-5H,6-8,16H2,1H3;4-7H,3,8-9H2,1-2H3,(H,13,14);3-6H,2,7-8,11-12H2,1H3;3-4H,2H2,1H3,(H,14,15);2*1H.

What are the key properties of 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride?

2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride has a molecular weight of 1959.77 g/mol, XLogP of 11.77, 21 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-amino-4-ethylanilino)ethanamine;6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one;1-(4-ethylphenyl)-3-methoxy-5,6-dihydro-2H-1,2,4-triazine;1-(4-ethylphenyl)-3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride is sourced from PubChem (CID 167610807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).