1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C23H23Cl2N9O — CID 58976410

About 1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976410) has the molecular formula C23H23Cl2N9O and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 58976410
• Molecular Formula: C23H23Cl2N9O
• Molecular Weight: 512.41 g/mol
• Exact Mass: 511.14
• IUPAC Name: 1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(NCc2cc(Cl)ccc2Cl)ncn1
• InChI: InChI=1S/C23H23Cl2N9O/c24-16-1-6-19(25)15(11-16)13-27-20-12-21(29-14-28-20)34-22(26)31-23(32-34)30-17-2-4-18(5-3-17)33-7-9-35-10-8-33/h1-6,11-12,14H,7-10,13H2,(H,27,28,29)(H3,26,30,31,32)
• InChIKey: ULBYIFHRAKTZIF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 119.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 58976410) is 1-[6-[(2,5-dichlorophenyl)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-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(NCc2cc(Cl)ccc2Cl)ncn1.

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

The InChIKey is ULBYIFHRAKTZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N9O/c24-16-1-6-19(25)15(11-16)13-27-20-12-21(29-14-28-20)34-22(26)31-23(32-34)30-17-2-4-18(5-3-17)33-7-9-35-10-8-33/h1-6,11-12,14H,7-10,13H2,(H,27,28,29)(H3,26,30,31,32).

What are the key properties of 1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 512.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).