2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C26H27BrN2O3 — CID 94486174

About 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 94486174) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 94486174
• Molecular Formula: C26H27BrN2O3
• Molecular Weight: 495.42 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(OC)c(Br)c3)N2)c1O
• InChI: InChI=1S/C26H27BrN2O3/c1-4-32-24-7-5-6-19(25(24)30)22-15-21(17-10-8-16(2)9-11-17)28-26(29-22)18-12-13-23(31-3)20(27)14-18/h5-14,22,26,29-30H,4,15H2,1-3H3/t22-,26-/m0/s1
• InChIKey: CLZHIYIHGRGCQY-NVQXNPDNSA-N
• XLogP: 6.09
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	6.09
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-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 94486174) is 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

What is the SMILES notation for 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The canonical SMILES for 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=N[C@H](c3ccc(OC)c(Br)c3)N2)c1O.

What is the InChIKey of 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The InChIKey is CLZHIYIHGRGCQY-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-4-32-24-7-5-6-19(25(24)30)22-15-21(17-10-8-16(2)9-11-17)28-26(29-22)18-12-13-23(31-3)20(27)14-18/h5-14,22,26,29-30H,4,15H2,1-3H3/t22-,26-/m0/s1.

What are the key properties of 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 495.42 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 94486174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).