2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

C23H18Cl2N2O3 — CID 92698313

About 2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 92698313) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is 2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• PubChem CID: 92698313
• Molecular Formula: C23H18Cl2N2O3
• Molecular Weight: 441.31 g/mol
• Exact Mass: 440.07
• IUPAC Name: 2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
• SMILES: Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(Cl)c2)N1
• InChI: InChI=1S/C23H18Cl2N2O3/c24-15-3-1-2-14(8-15)23-26-18(13-4-7-21-22(9-13)30-12-29-21)11-19(27-23)17-10-16(25)5-6-20(17)28/h1-10,19,23,27-28H,11-12H2/t19-,23-/m0/s1
• InChIKey: OYKFIMGHJCAGEJ-CVDCTZTESA-N
• XLogP: 5.65
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.31
LogP ≤ 5	5.65
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)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?

The IUPAC name of 2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 92698313) is 2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

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

The canonical SMILES for 2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cccc(Cl)c2)N1.

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

The InChIKey is OYKFIMGHJCAGEJ-CVDCTZTESA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c24-15-3-1-2-14(8-15)23-26-18(13-4-7-21-22(9-13)30-12-29-21)11-19(27-23)17-10-16(25)5-6-20(17)28/h1-10,19,23,27-28H,11-12H2/t19-,23-/m0/s1.

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

2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 441.31 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 92698313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).