1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C99H101Cl2F2N41O4 — CID 160958061

About 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 160958061) has the molecular formula C99H101Cl2F2N41O4 and a molecular weight of 2038.08 g/mol. Its IUPAC name is 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 160958061
• Molecular Formula: C99H101Cl2F2N41O4
• Molecular Weight: 2038.08 g/mol
• Exact Mass: 2035.83
• IUPAC Name: 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)CCNc1cc(-n2nc(Nc3ccccc3F)nc2N)ncn1.COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1.Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2cccc(Oc3c(Cl)cccc3Cl)c2)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C25H22N8O.C24H18Cl2N8O.C17H18FN7O.C17H23N9O.C16H20FN9/c26-24-31-25(30-20-12-7-13-21(14-20)34-16-18-8-3-1-4-9-18)32-33(24)23-15-22(27-17-28-23)29-19-10-5-2-6-11-19;25-18-10-5-11-19(26)22(18)35-17-9-4-8-16(12-17)31-24-32-23(27)34(33-24)21-13-20(28-14-29-21)30-15-6-2-1-3-7-15;18-13-5-4-12(24-7-9-26-10-8-24)11-14(13)21-17-22-16(19)25(23-17)15-3-1-2-6-20-15;1-25(2)9-8-19-14-10-15(21-11-20-14)26-16(18)23-17(24-26)22-12-6-4-5-7-13(12)27-3;1-25(2)8-7-19-13-9-14(21-10-20-13)26-15(18)23-16(24-26)22-12-6-4-3-5-11(12)17/h1-15,17H,16H2,(H,27,28,29)(H3,26,30,31,32);1-14H,(H,28,29,30)(H3,27,31,32,33);1-6,11H,7-10H2,(H3,19,21,22,23);4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)(H3,18,22,23,24);3-6,9-10H,7-8H2,1-2H3,(H,19,20,21)(H3,18,22,23,24)
• InChIKey: SWQRFAASBRBSPE-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 554.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 34
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.08
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 160958061) is 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CN(C)CCNc1cc(-n2nc(Nc3ccccc3F)nc2N)ncn1.COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1.Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2cccc(Oc3c(Cl)cccc3Cl)c2)nn1-c1cc(Nc2ccccc2)ncn1.

What is the InChIKey of 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is SWQRFAASBRBSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O.C24H18Cl2N8O.C17H18FN7O.C17H23N9O.C16H20FN9/c26-24-31-25(30-20-12-7-13-21(14-20)34-16-18-8-3-1-4-9-18)32-33(24)23-15-22(27-17-28-23)29-19-10-5-2-6-11-19;25-18-10-5-11-19(26)22(18)35-17-9-4-8-16(12-17)31-24-32-23(27)34(33-24)21-13-20(28-14-29-21)30-15-6-2-1-3-7-15;18-13-5-4-12(24-7-9-26-10-8-24)11-14(13)21-17-22-16(19)25(23-17)15-3-1-2-6-20-15;1-25(2)9-8-19-14-10-15(21-11-20-14)26-16(18)23-17(24-26)22-12-6-4-5-7-13(12)27-3;1-25(2)8-7-19-13-9-14(21-10-20-13)26-15(18)23-16(24-26)22-12-6-4-3-5-11(12)17/h1-15,17H,16H2,(H,27,28,29)(H3,26,30,31,32);1-14H,(H,28,29,30)(H3,27,31,32,33);1-6,11H,7-10H2,(H3,19,21,22,23);4-7,10-11H,8-9H2,1-3H3,(H,19,20,21)(H3,18,22,23,24);3-6,9-10H,7-8H2,1-2H3,(H,19,20,21)(H3,18,22,23,24).

What are the key properties of 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 2038.08 g/mol, XLogP of 15.76, 34 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilinopyrimidin-4-yl)-3-N-[3-(2,6-dichlorophenoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 160958061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).