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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine

C80H97N35O5 — CID 158883991

About 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 158883991) has the molecular formula C80H97N35O5 and a molecular weight of 1628.90 g/mol. Its IUPAC name is 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 158883991
• Molecular Formula: C80H97N35O5
• Molecular Weight: 1628.90 g/mol
• Exact Mass: 1627.84
• IUPAC Name: 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CCOc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cc(N(C)CCN(C)C)ncn2)n1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(C)c1.COc1ccccc1Nc1nc(N)n(-c2cc(N(C)CCN(C)C)ncn2)n1
• InChI: InChI=1S/C22H32N10O2.2C20H20N8O.C18H25N9O/c1-29(2)7-8-30(3)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-6-5-16(13-18(17)33-4)31-9-11-34-12-10-31;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;1-25(2)9-10-26(3)15-11-16(21-12-20-15)27-17(19)23-18(24-27)22-13-7-5-6-8-14(13)28-4/h5-6,13-15H,7-12H2,1-4H3,(H3,23,26,27,28);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);5-8,11-12H,9-10H2,1-4H3,(H3,19,22,23,24)
• InChIKey: JDJOYMBVJAMKBO-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 464.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1628.90
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 158883991) is 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine is CCOc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cc(N(C)CCN(C)C)ncn2)n1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c(C)c1.COc1ccccc1Nc1nc(N)n(-c2cc(N(C)CCN(C)C)ncn2)n1.

What is the InChIKey of 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is JDJOYMBVJAMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N10O2.2C20H20N8O.C18H25N9O/c1-29(2)7-8-30(3)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-6-5-16(13-18(17)33-4)31-9-11-34-12-10-31;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;1-25(2)9-10-26(3)15-11-16(21-12-20-15)27-17(19)23-18(24-27)22-13-7-5-6-8-14(13)28-4/h5-6,13-15H,7-12H2,1-4H3,(H3,23,26,27,28);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);5-8,11-12H,9-10H2,1-4H3,(H3,19,22,23,24).

What are the key properties of 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1628.90 g/mol, XLogP of 9.58, 30 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158883991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).