1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine

C104H110N42O2 — CID 159767417

About 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine

1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 159767417) has the molecular formula C104H110N42O2 and a molecular weight of 1980.32 g/mol. Its IUPAC name is 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159767417
• Molecular Formula: C104H110N42O2
• Molecular Weight: 1980.32 g/mol
• Exact Mass: 1978.98
• IUPAC Name: 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(C)c1.CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1.CCOc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(C)c1.Cc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)ncn2)n1
• InChI: InChI=1S/C23H27N9.C22H25N9.2C20H20N8O.C19H18N8/c1-4-31(5-2)18-11-12-19(16(3)13-18)28-23-29-22(24)32(30-23)21-14-20(25-15-26-21)27-17-9-7-6-8-10-17;1-3-30(4-2)18-12-10-17(11-13-18)27-22-28-21(23)31(29-22)20-14-19(24-15-25-20)26-16-8-6-5-7-9-16;1-13-10-15(29-2)8-9-16(13)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-14-6-4-3-5-7-14;1-2-29-16-10-6-9-15(11-16)25-20-26-19(21)28(27-20)18-12-17(22-13-23-18)24-14-7-4-3-5-8-14;1-13-7-5-6-10-15(13)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-14-8-3-2-4-9-14/h6-15H,4-5H2,1-3H3,(H,25,26,27)(H3,24,28,29,30);5-15H,3-4H2,1-2H3,(H,24,25,26)(H3,23,27,28,29);3-12H,1-2H3,(H,22,23,24)(H3,21,25,26,27);3-13H,2H2,1H3,(H,22,23,24)(H3,21,25,26,27);2-12H,1H3,(H,21,22,23)(H3,20,24,25,26)
• InChIKey: NFRHOLIUEWBZFH-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 557.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 44
• Rotatable Bonds: 34
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.32
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine (CID 159767417) is 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(C)c1.CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1.CCOc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(C)c1.Cc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)ncn2)n1.

What is the InChIKey of 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is NFRHOLIUEWBZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9.C22H25N9.2C20H20N8O.C19H18N8/c1-4-31(5-2)18-11-12-19(16(3)13-18)28-23-29-22(24)32(30-23)21-14-20(25-15-26-21)27-17-9-7-6-8-10-17;1-3-30(4-2)18-12-10-17(11-13-18)27-22-28-21(23)31(29-22)20-14-19(24-15-25-20)26-16-8-6-5-7-9-16;1-13-10-15(29-2)8-9-16(13)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-14-6-4-3-5-7-14;1-2-29-16-10-6-9-15(11-16)25-20-26-19(21)28(27-20)18-12-17(22-13-23-18)24-14-7-4-3-5-8-14;1-13-7-5-6-10-15(13)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-14-8-3-2-4-9-14/h6-15H,4-5H2,1-3H3,(H,25,26,27)(H3,24,28,29,30);5-15H,3-4H2,1-2H3,(H,24,25,26)(H3,23,27,28,29);3-12H,1-2H3,(H,22,23,24)(H3,21,25,26,27);3-13H,2H2,1H3,(H,22,23,24)(H3,21,25,26,27);2-12H,1H3,(H,21,22,23)(H3,20,24,25,26).

What are the key properties of 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?

1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1980.32 g/mol, XLogP of 18.66, 34 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-ethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-methoxy-2-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159767417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).