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

C27H30N2O2 — CID 94486102

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

2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94486102) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94486102
• Molecular Formula: C27H30N2O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.23
• IUPAC Name: 2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccc(C)cc3)N2)c1O
• InChI: InChI=1S/C27H30N2O2/c1-4-19-11-15-20(16-12-19)23-17-24(22-7-6-8-25(26(22)30)31-5-2)29-27(28-23)21-13-9-18(3)10-14-21/h6-16,24,27,29-30H,4-5,17H2,1-3H3/t24-,27+/m1/s1
• InChIKey: HYACVBBLWRTGBH-SQHAQQRYSA-N
• XLogP: 5.88
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94486102) is 2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

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

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

The InChIKey is HYACVBBLWRTGBH-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-4-19-11-15-20(16-12-19)23-17-24(22-7-6-8-25(26(22)30)31-5-2)29-27(28-23)21-13-9-18(3)10-14-21/h6-16,24,27,29-30H,4-5,17H2,1-3H3/t24-,27+/m1/s1.

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

2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 414.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[(2R,6R)-4-(4-ethylphenyl)-2-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94486102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).