6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C29H28N8O — CID 6076538

About 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 6076538) has the molecular formula C29H28N8O and a molecular weight of 504.60 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 6076538
• Molecular Formula: C29H28N8O
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.24
• IUPAC Name: 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• SMILES: Cc1ccc(Nc2nc(N/N=C\c3ccccc3OCc3ccccc3)nc(-n3nc(C)cc3C)n2)cc1
• InChI: InChI=1S/C29H28N8O/c1-20-13-15-25(16-14-20)31-27-32-28(34-29(33-27)37-22(3)17-21(2)36-37)35-30-18-24-11-7-8-12-26(24)38-19-23-9-5-4-6-10-23/h4-18H,19H2,1-3H3,(H2,31,32,33,34,35)/b30-18-
• InChIKey: SXFIYRRVHIYFMJ-YKQZZPSBSA-N
• XLogP: 5.75
• TPSA: 102.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 6076538) is 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N/N=C\c3ccccc3OCc3ccccc3)nc(-n3nc(C)cc3C)n2)cc1.

What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The InChIKey is SXFIYRRVHIYFMJ-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H28N8O/c1-20-13-15-25(16-14-20)31-27-32-28(34-29(33-27)37-22(3)17-21(2)36-37)35-30-18-24-11-7-8-12-26(24)38-19-23-9-5-4-6-10-23/h4-18H,19H2,1-3H3,(H2,31,32,33,34,35)/b30-18-.

What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 504.60 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylpyrazol-1-yl)-4-N-(4-methylphenyl)-2-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6076538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).