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

C23H20ClFN2O2 — CID 20970449

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

2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970449) has the molecular formula C23H20ClFN2O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 20970449
• Molecular Formula: C23H20ClFN2O2
• Molecular Weight: 410.88 g/mol
• Exact Mass: 410.12
• IUPAC Name: 2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc(C2=NC(c3c(F)cccc3Cl)NC(c3ccccc3O)C2)cc1
• InChI: InChI=1S/C23H20ClFN2O2/c1-29-15-11-9-14(10-12-15)19-13-20(16-5-2-3-8-21(16)28)27-23(26-19)22-17(24)6-4-7-18(22)25/h2-12,20,23,27-28H,13H2,1H3
• InChIKey: PTHTVBWAAXPKKT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.88
LogP ≤ 5	5.42
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 2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970449) is 2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(C2=NC(c3c(F)cccc3Cl)NC(c3ccccc3O)C2)cc1.

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

The InChIKey is PTHTVBWAAXPKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O2/c1-29-15-11-9-14(10-12-15)19-13-20(16-5-2-3-8-21(16)28)27-23(26-19)22-17(24)6-4-7-18(22)25/h2-12,20,23,27-28H,13H2,1H3.

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

2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 410.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-6-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).