2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C26H28N2O3 — CID 94485474

About 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485474) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485474
• Molecular Formula: C26H28N2O3
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.21
• IUPAC Name: 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@@H](c3ccccc3OC)N2)c1O
• InChI: InChI=1S/C26H28N2O3/c1-4-31-24-11-7-9-19(25(24)29)22-16-21(18-14-12-17(2)13-15-18)27-26(28-22)20-8-5-6-10-23(20)30-3/h5-15,22,26,28-29H,4,16H2,1-3H3/t22-,26+/m0/s1
• InChIKey: GXOXNABQROZQHD-BKMJKUGQSA-N
• XLogP: 5.33
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485474) is 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@@H](c3ccccc3OC)N2)c1O.

What is the InChIKey of 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is GXOXNABQROZQHD-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-31-24-11-7-9-19(25(24)29)22-16-21(18-14-12-17(2)13-15-18)27-26(28-22)20-8-5-6-10-23(20)30-3/h5-15,22,26,28-29H,4,16H2,1-3H3/t22-,26+/m0/s1.

What are the key properties of 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 416.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[(2S,6S)-2-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).