4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate

C102H92F12N32O22 — CID 173279197

About 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate

4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate (PubChem CID 173279197) has the molecular formula C102H92F12N32O22 and a molecular weight of 2346.04 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate
• PubChem CID: 173279197
• Molecular Formula: C102H92F12N32O22
• Molecular Weight: 2346.04 g/mol
• Exact Mass: 2344.69
• IUPAC Name: 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate
• SMILES: CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C(=O)O.CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O.CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O.CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2cccc(C(F)(F)F)c2)c1C(=O)O.COC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1cccnc1
• InChI: InChI=1S/C22H18F6N6O4.2C21H19F3N6O4.C20H19N7O6.C18H17N7O4/c1-2-15-17(19(35)36)18(11-7-12(21(23,24)25)9-13(8-11)22(26,27)28)33-20(32-15)30-6-5-29-16-4-3-14(10-31-16)34(37)38;1-2-15-17(19(31)32)18(12-3-5-13(6-4-12)21(22,23)24)29-20(28-15)26-10-9-25-16-8-7-14(11-27-16)30(33)34;1-2-15-17(19(31)32)18(12-4-3-5-13(10-12)21(22,23)24)29-20(28-15)26-9-8-25-16-7-6-14(11-27-16)30(33)34;1-2-15-17(19(28)29)18(12-3-5-13(6-4-12)26(30)31)25-20(24-15)22-10-9-21-16-8-7-14(11-23-16)27(32)33;1-29-17(26)14-11-23-18(24-16(14)12-3-2-6-19-9-12)21-8-7-20-15-5-4-13(10-22-15)25(27)28/h3-4,7-10H,2,5-6H2,1H3,(H,29,31)(H,35,36)(H,30,32,33);3-8,11H,2,9-10H2,1H3,(H,25,27)(H,31,32)(H,26,28,29);3-7,10-11H,2,8-9H2,1H3,(H,25,27)(H,31,32)(H,26,28,29);3-8,11H,2,9-10H2,1H3,(H,21,23)(H,28,29)(H,22,24,25);2-6,9-11H,7-8H2,1H3,(H,20,22)(H,21,23,24)
• InChIKey: HYGYJTPTPPDKMF-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 760.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 44
• Rotatable Bonds: 45
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.04
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate?

The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate (CID 173279197) is 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate.

What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate?

The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate is CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C(=O)O.CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O.CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O.CCc1nc(NCCNc2ccc([N+](=O)[O-])cn2)nc(-c2cccc(C(F)(F)F)c2)c1C(=O)O.COC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1cccnc1.

What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate?

The InChIKey is HYGYJTPTPPDKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6O4.2C21H19F3N6O4.C20H19N7O6.C18H17N7O4/c1-2-15-17(19(35)36)18(11-7-12(21(23,24)25)9-13(8-11)22(26,27)28)33-20(32-15)30-6-5-29-16-4-3-14(10-31-16)34(37)38;1-2-15-17(19(31)32)18(12-3-5-13(6-4-12)21(22,23)24)29-20(28-15)26-10-9-25-16-8-7-14(11-27-16)30(33)34;1-2-15-17(19(31)32)18(12-4-3-5-13(10-12)21(22,23)24)29-20(28-15)26-9-8-25-16-7-6-14(11-27-16)30(33)34;1-2-15-17(19(28)29)18(12-3-5-13(6-4-12)26(30)31)25-20(24-15)22-10-9-21-16-8-7-14(11-23-16)27(32)33;1-29-17(26)14-11-23-18(24-16(14)12-3-2-6-19-9-12)21-8-7-20-15-5-4-13(10-22-15)25(27)28/h3-4,7-10H,2,5-6H2,1H3,(H,29,31)(H,35,36)(H,30,32,33);3-8,11H,2,9-10H2,1H3,(H,25,27)(H,31,32)(H,26,28,29);3-7,10-11H,2,8-9H2,1H3,(H,25,27)(H,31,32)(H,26,28,29);3-8,11H,2,9-10H2,1H3,(H,21,23)(H,28,29)(H,22,24,25);2-6,9-11H,7-8H2,1H3,(H,20,22)(H,21,23,24).

What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate?

4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate has a molecular weight of 2346.04 g/mol, XLogP of 19.06, 45 rotatable bonds, 14 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 173279197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).