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

C23H19Cl3N2O2 — CID 92698073

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

4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 92698073) has the molecular formula C23H19Cl3N2O2 and a molecular weight of 461.78 g/mol. Its IUPAC name is 4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 92698073
• Molecular Formula: C23H19Cl3N2O2
• Molecular Weight: 461.78 g/mol
• Exact Mass: 460.05
• IUPAC Name: 4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Cl)ccc3O)C2)cc1
• InChI: InChI=1S/C23H19Cl3N2O2/c1-30-16-6-2-13(3-7-16)20-12-21(18-10-14(24)5-9-22(18)29)28-23(27-20)17-8-4-15(25)11-19(17)26/h2-11,21,23,28-29H,12H2,1H3/t21-,23-/m0/s1
• InChIKey: CVGPMJDPWLDNLW-GMAHTHKFSA-N
• XLogP: 6.58
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.78
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 92698073) is 4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Cl)ccc3O)C2)cc1.

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

The InChIKey is CVGPMJDPWLDNLW-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H19Cl3N2O2/c1-30-16-6-2-13(3-7-16)20-12-21(18-10-14(24)5-9-22(18)29)28-23(27-20)17-8-4-15(25)11-19(17)26/h2-11,21,23,28-29H,12H2,1H3/t21-,23-/m0/s1.

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

4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 461.78 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[(2R,6S)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 92698073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).