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

C24H27N9O2 — CID 58976897

About 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-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 58976897) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 58976897
• Molecular Formula: C24H27N9O2
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1ccc(CNc2nccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)n2)cc1
• InChI: InChI=1S/C24H27N9O2/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/h2-11H,12-16H2,1H3,(H,26,27,29)(H3,25,28,30,31)
• InChIKey: PCDIKEKEJMXEAL-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 128.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 58976897) is 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-[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-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is COc1ccc(CNc2nccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)n2)cc1.

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

The InChIKey is PCDIKEKEJMXEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2/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/h2-11H,12-16H2,1H3,(H,26,27,29)(H3,25,28,30,31).

What are the key properties of 1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-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 473.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 58976897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).