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

C23H21ClN2O2 — CID 94485772

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

2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485772) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485772
• Molecular Formula: C23H21ClN2O2
• Molecular Weight: 392.89 g/mol
• Exact Mass: 392.13
• IUPAC Name: 2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccccc1[C@@H]1N=C(c2ccc(Cl)cc2)C[C@@H](c2ccccc2O)N1
• InChI: InChI=1S/C23H21ClN2O2/c1-28-22-9-5-3-7-18(22)23-25-19(15-10-12-16(24)13-11-15)14-20(26-23)17-6-2-4-8-21(17)27/h2-13,20,23,26-27H,14H2,1H3/t20-,23+/m0/s1
• InChIKey: QXRSZGXVBKXVKP-NZQKXSOJSA-N
• XLogP: 5.28
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.89
LogP ≤ 5	5.28
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-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485772) is 2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccccc1[C@@H]1N=C(c2ccc(Cl)cc2)C[C@@H](c2ccccc2O)N1.

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

The InChIKey is QXRSZGXVBKXVKP-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-28-22-9-5-3-7-18(22)23-25-19(15-10-12-16(24)13-11-15)14-20(26-23)17-6-2-4-8-21(17)27/h2-13,20,23,26-27H,14H2,1H3/t20-,23+/m0/s1.

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

2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 392.89 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).