2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C26H28N2O3 — CID 94794188

About 2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94794188) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94794188
• Molecular Formula: C26H28N2O3
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.21
• IUPAC Name: 2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: CCc1ccc(C2=N[C@@H](c3cc(OC)ccc3OC)N[C@H](c3ccccc3O)C2)cc1
• InChI: InChI=1S/C26H28N2O3/c1-4-17-9-11-18(12-10-17)22-16-23(20-7-5-6-8-24(20)29)28-26(27-22)21-15-19(30-2)13-14-25(21)31-3/h5-15,23,26,28-29H,4,16H2,1-3H3/t23-,26+/m0/s1
• InChIKey: WWZBAFOYOGTTSW-JYFHCDHNSA-N
• XLogP: 5.19
• 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	5.19
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-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94794188) is 2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCc1ccc(C2=N[C@@H](c3cc(OC)ccc3OC)N[C@H](c3ccccc3O)C2)cc1.

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

The InChIKey is WWZBAFOYOGTTSW-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-17-9-11-18(12-10-17)22-16-23(20-7-5-6-8-24(20)29)28-26(27-22)21-15-19(30-2)13-14-25(21)31-3/h5-15,23,26,28-29H,4,16H2,1-3H3/t23-,26+/m0/s1.

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

2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 416.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-2-(2,5-dimethoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94794188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).