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

C26H27BrN2O4 — CID 94486002

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

2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 94486002) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is 2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 94486002
• Molecular Formula: C26H27BrN2O4
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.12
• IUPAC Name: 2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=N[C@H](c3ccc(OC)c(Br)c3)N2)c1O
• InChI: InChI=1S/C26H27BrN2O4/c1-4-33-24-7-5-6-19(25(24)30)22-15-21(16-8-11-18(31-2)12-9-16)28-26(29-22)17-10-13-23(32-3)20(27)14-17/h5-14,22,26,29-30H,4,15H2,1-3H3/t22-,26+/m1/s1
• InChIKey: MWKAKCXMWGSUEV-GJZUVCINSA-N
• XLogP: 5.79
• TPSA: 72.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 94486002) is 2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

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

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

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

The InChIKey is MWKAKCXMWGSUEV-GJZUVCINSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-4-33-24-7-5-6-19(25(24)30)22-15-21(16-8-11-18(31-2)12-9-16)28-26(29-22)17-10-13-23(32-3)20(27)14-17/h5-14,22,26,29-30H,4,15H2,1-3H3/t22-,26+/m1/s1.

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

2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 511.42 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-2-(3-bromo-4-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 94486002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).