2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine

C27H26N4O — CID 89234413

About 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine

2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine (PubChem CID 89234413) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine
• PubChem CID: 89234413
• Molecular Formula: C27H26N4O
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.21
• IUPAC Name: 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine
• SMILES: C=C(/C=C(/CNc1nc(C)cc(Nc2ccc3ccccc3c2)n1)OC)c1ccccc1
• InChI: InChI=1S/C27H26N4O/c1-19(21-9-5-4-6-10-21)15-25(32-3)18-28-27-29-20(2)16-26(31-27)30-24-14-13-22-11-7-8-12-23(22)17-24/h4-17H,1,18H2,2-3H3,(H2,28,29,30,31)/b25-15-
• InChIKey: HARZLPHLKOGOQV-MYYYXRDXSA-N
• XLogP: 6.34
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine (CID 89234413) is 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine is C=C(/C=C(/CNc1nc(C)cc(Nc2ccc3ccccc3c2)n1)OC)c1ccccc1.

What is the InChIKey of 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine?

The InChIKey is HARZLPHLKOGOQV-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H26N4O/c1-19(21-9-5-4-6-10-21)15-25(32-3)18-28-27-29-20(2)16-26(31-27)30-24-14-13-22-11-7-8-12-23(22)17-24/h4-17H,1,18H2,2-3H3,(H2,28,29,30,31)/b25-15-.

What are the key properties of 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine?

2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine has a molecular weight of 422.53 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2Z)-2-methoxy-4-phenylpenta-2,4-dienyl]-6-methyl-4-N-naphthalen-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 89234413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).