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

C25H25ClN2O3 — CID 94485600

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

4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485600) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485600
• Molecular Formula: C25H25ClN2O3
• Molecular Weight: 436.94 g/mol
• Exact Mass: 436.16
• IUPAC Name: 4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: CCOc1ccc(C2=N[C@@H](c3ccccc3OC)N[C@H](c3cc(Cl)ccc3O)C2)cc1
• InChI: InChI=1S/C25H25ClN2O3/c1-3-31-18-11-8-16(9-12-18)21-15-22(20-14-17(26)10-13-23(20)29)28-25(27-21)19-6-4-5-7-24(19)30-2/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m0/s1
• InChIKey: GKGXRKGMHJWPCX-WIOPSUGQSA-N
• XLogP: 5.68
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.94
LogP ≤ 5	5.68
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-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485600) is 4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccc(C2=N[C@@H](c3ccccc3OC)N[C@H](c3cc(Cl)ccc3O)C2)cc1.

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

The InChIKey is GKGXRKGMHJWPCX-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-3-31-18-11-8-16(9-12-18)21-15-22(20-14-17(26)10-13-23(20)29)28-25(27-21)19-6-4-5-7-24(19)30-2/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m0/s1.

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

4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 436.94 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[(2S,6S)-4-(4-ethoxyphenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).