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

C27H29BrN2O3 — CID 94486020

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

2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 94486020) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 94486020
• Molecular Formula: C27H29BrN2O3
• Molecular Weight: 509.44 g/mol
• Exact Mass: 508.14
• IUPAC Name: 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccc(OC)c(Br)c3)N2)c1O
• InChI: InChI=1S/C27H29BrN2O3/c1-4-17-9-11-18(12-10-17)22-16-23(20-7-6-8-25(26(20)31)33-5-2)30-27(29-22)19-13-14-24(32-3)21(28)15-19/h6-15,23,27,30-31H,4-5,16H2,1-3H3/t23-,27-/m0/s1
• InChIKey: IYMCCEXUQWAEQF-HOFKKMOUSA-N
• XLogP: 6.35
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	6.35
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-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The IUPAC name of 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 94486020) is 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-ethylphenyl)-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-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The canonical SMILES for 2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@@H]2CC(c3ccc(CC)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-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?

The InChIKey is IYMCCEXUQWAEQF-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-4-17-9-11-18(12-10-17)22-16-23(20-7-6-8-25(26(20)31)33-5-2)30-27(29-22)19-13-14-24(32-3)21(28)15-19/h6-15,23,27,30-31H,4-5,16H2,1-3H3/t23-,27-/m0/s1.

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

2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 509.44 g/mol, XLogP of 6.35, 7 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-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 94486020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).