1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

C84H95N35O4 — CID 157333516

About 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 157333516) has the molecular formula C84H95N35O4 and a molecular weight of 1658.92 g/mol. Its IUPAC name is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 157333516
• Molecular Formula: C84H95N35O4
• Molecular Weight: 1658.92 g/mol
• Exact Mass: 1657.83
• IUPAC Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• SMILES: COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)c(OC)c1.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCN(Cc4ccccc4)CC3)ncn2)n1.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCNC3)ncn2)n1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N(C)C)c3)nc2N)n1
• InChI: InChI=1S/C25H29N9O.C21H23N9.C21H22N8O2.C17H21N9O/c1-35-21-10-6-5-9-20(21)30-25-31-24(26)34(32-25)23-15-22(27-17-28-23)29-19-11-13-33(14-12-19)16-18-7-3-2-4-8-18;1-14-23-18(25-15-8-5-4-6-9-15)13-19(24-14)30-20(22)27-21(28-30)26-16-10-7-11-17(12-16)29(2)3;1-13-23-18(25-14-7-5-4-6-8-14)12-19(24-13)29-20(22)27-21(28-29)26-16-10-9-15(30-2)11-17(16)31-3;1-27-13-5-3-2-4-12(13)23-17-24-16(18)26(25-17)15-8-14(20-10-21-15)22-11-6-7-19-9-11/h2-10,15,17,19H,11-14,16H2,1H3,(H,27,28,29)(H3,26,30,31,32);4-13H,1-3H3,(H,23,24,25)(H3,22,26,27,28);4-12H,1-3H3,(H,23,24,25)(H3,22,26,27,28);2-5,8,10-11,19H,6-7,9H2,1H3,(H,20,21,22)(H3,18,23,24,25)
• InChIKey: BFOJUJIBSBNEIC-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 481.71 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1658.92
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (CID 157333516) is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)c(OC)c1.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCN(Cc4ccccc4)CC3)ncn2)n1.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCNC3)ncn2)n1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N(C)C)c3)nc2N)n1.

What is the InChIKey of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The InChIKey is BFOJUJIBSBNEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O.C21H23N9.C21H22N8O2.C17H21N9O/c1-35-21-10-6-5-9-20(21)30-25-31-24(26)34(32-25)23-15-22(27-17-28-23)29-19-11-13-33(14-12-19)16-18-7-3-2-4-8-18;1-14-23-18(25-15-8-5-4-6-9-15)13-19(24-14)30-20(22)27-21(28-30)26-16-10-7-11-17(12-16)29(2)3;1-13-23-18(25-14-7-5-4-6-8-14)12-19(24-13)29-20(22)27-21(28-29)26-16-10-9-15(30-2)11-17(16)31-3;1-27-13-5-3-2-4-12(13)23-17-24-16(18)26(25-17)15-8-14(20-10-21-15)22-11-6-7-19-9-11/h2-10,15,17,19H,11-14,16H2,1H3,(H,27,28,29)(H3,26,30,31,32);4-13H,1-3H3,(H,23,24,25)(H3,22,26,27,28);4-12H,1-3H3,(H,23,24,25)(H3,22,26,27,28);2-5,8,10-11,19H,6-7,9H2,1H3,(H,20,21,22)(H3,18,23,24,25).

What are the key properties of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1658.92 g/mol, XLogP of 11.59, 27 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157333516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).