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

C24H22Br2N2O3 — CID 94486339

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

4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94486339) has the molecular formula C24H22Br2N2O3 and a molecular weight of 546.26 g/mol. Its IUPAC name is 4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94486339
• Molecular Formula: C24H22Br2N2O3
• Molecular Weight: 546.26 g/mol
• Exact Mass: 544.00
• IUPAC Name: 4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1cccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Br)ccc3O)C2)c1
• InChI: InChI=1S/C24H22Br2N2O3/c1-30-17-5-3-4-14(10-17)20-13-21(18-11-15(25)6-8-22(18)29)28-24(27-20)19-12-16(26)7-9-23(19)31-2/h3-12,21,24,28-29H,13H2,1-2H3/t21-,24+/m0/s1
• InChIKey: ZAPDWRHVIOUGAZ-XUZZJYLKSA-N
• XLogP: 6.16
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.26
LogP ≤ 5	6.16
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 4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94486339) is 4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1cccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Br)ccc3O)C2)c1.

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

The InChIKey is ZAPDWRHVIOUGAZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H22Br2N2O3/c1-30-17-5-3-4-14(10-17)20-13-21(18-11-15(25)6-8-22(18)29)28-24(27-20)19-12-16(26)7-9-23(19)31-2/h3-12,21,24,28-29H,13H2,1-2H3/t21-,24+/m0/s1.

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

4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 546.26 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94486339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).