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

C25H24Br2N2O3 — CID 94486042

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

2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 94486042) has the molecular formula C25H24Br2N2O3 and a molecular weight of 560.29 g/mol. Its IUPAC name is 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 94486042
• Molecular Formula: C25H24Br2N2O3
• Molecular Weight: 560.29 g/mol
• Exact Mass: 558.02
• IUPAC Name: 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3cc(Br)ccc3OC)N2)c1O
• InChI: InChI=1S/C25H24Br2N2O3/c1-3-32-23-9-5-8-18(24(23)30)21-14-20(15-6-4-7-16(26)12-15)28-25(29-21)19-13-17(27)10-11-22(19)31-2/h4-13,21,25,29-30H,3,14H2,1-2H3/t21-,25+/m0/s1
• InChIKey: OAHHSKRIWHSQHN-SQJMNOBHSA-N
• XLogP: 6.55
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.29
LogP ≤ 5	6.55
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-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 94486042) is 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

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

The canonical SMILES for 2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@@H]2CC(c3cccc(Br)c3)=N[C@@H](c3cc(Br)ccc3OC)N2)c1O.

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

The InChIKey is OAHHSKRIWHSQHN-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H24Br2N2O3/c1-3-32-23-9-5-8-18(24(23)30)21-14-20(15-6-4-7-16(26)12-15)28-25(29-21)19-13-17(27)10-11-22(19)31-2/h4-13,21,25,29-30H,3,14H2,1-2H3/t21-,25+/m0/s1.

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

2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 560.29 g/mol, XLogP of 6.55, 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-(5-bromo-2-methoxyphenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 94486042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).