2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol

C23H18Br2N2O3 — CID 93473059

About 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol

2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol (PubChem CID 93473059) has the molecular formula C23H18Br2N2O3 and a molecular weight of 530.22 g/mol. Its IUPAC name is 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol
• PubChem CID: 93473059
• Molecular Formula: C23H18Br2N2O3
• Molecular Weight: 530.22 g/mol
• Exact Mass: 527.97
• IUPAC Name: 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol
• SMILES: Oc1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Br)cc2)N1
• InChI: InChI=1S/C23H18Br2N2O3/c24-15-4-1-13(2-5-15)23-26-18(14-3-8-21-22(9-14)30-12-29-21)11-19(27-23)17-10-16(25)6-7-20(17)28/h1-10,19,23,27-28H,11-12H2/t19-,23+/m1/s1
• InChIKey: KGFYWZORBYMPPZ-XXBNENTESA-N
• XLogP: 5.87
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.22
LogP ≤ 5	5.87
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,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol?

The IUPAC name of 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol (CID 93473059) is 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol.

What is the SMILES notation for 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol?

The canonical SMILES for 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol is Oc1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Br)cc2)N1.

What is the InChIKey of 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol?

The InChIKey is KGFYWZORBYMPPZ-XXBNENTESA-N. The full InChI is InChI=1S/C23H18Br2N2O3/c24-15-4-1-13(2-5-15)23-26-18(14-3-8-21-22(9-14)30-12-29-21)11-19(27-23)17-10-16(25)6-7-20(17)28/h1-10,19,23,27-28H,11-12H2/t19-,23+/m1/s1.

What are the key properties of 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol?

2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol has a molecular weight of 530.22 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol is sourced from PubChem (CID 93473059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).