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

C64H84N28O5 — CID 159318294

About 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 159318294) has the molecular formula C64H84N28O5 and a molecular weight of 1325.57 g/mol. Its IUPAC name is 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159318294
• Molecular Formula: C64H84N28O5
• Molecular Weight: 1325.57 g/mol
• Exact Mass: 1324.72
• IUPAC Name: 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cc(N(C)CCN(C)C)ncn2)n1.COc1ccc(CNc2nccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)n2)cc1.COc1ccccc1Nc1nc(N)n(-c2cc(N(C)CCN(C)C)ncn2)n1
• InChI: InChI=1S/C24H27N9O2.C22H32N10O2.C18H25N9O/c1-34-20-8-2-17(3-9-20)16-27-23-26-11-10-21(29-23)33-22(25)30-24(31-33)28-18-4-6-19(7-5-18)32-12-14-35-15-13-32;1-29(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;1-25(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/h2-11H,12-16H2,1H3,(H,26,27,29)(H3,25,28,30,31);5-6,13-15H,7-12H2,1-4H3,(H3,23,26,27,28);5-8,11-12H,9-10H2,1-4H3,(H3,19,22,23,24)
• InChIKey: LDKVVGCQGZSXLN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 361.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1325.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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-[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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 159318294) is 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cc(N(C)CCN(C)C)ncn2)n1.COc1ccc(CNc2nccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)n2)cc1.COc1ccccc1Nc1nc(N)n(-c2cc(N(C)CCN(C)C)ncn2)n1.

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

The InChIKey is LDKVVGCQGZSXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2.C22H32N10O2.C18H25N9O/c1-34-20-8-2-17(3-9-20)16-27-23-26-11-10-21(29-23)33-22(25)30-24(31-33)28-18-4-6-19(7-5-18)32-12-14-35-15-13-32;1-29(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;1-25(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/h2-11H,12-16H2,1H3,(H,26,27,29)(H3,25,28,30,31);5-6,13-15H,7-12H2,1-4H3,(H3,23,26,27,28);5-8,11-12H,9-10H2,1-4H3,(H3,19,22,23,24).

What are the key properties of 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1325.57 g/mol, XLogP of 5.46, 25 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159318294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).