2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C21H20N2OS — CID 94784247

About 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94784247) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94784247
• Molecular Formula: C21H20N2OS
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.13
• IUPAC Name: 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: Cc1ccc(C2=N[C@H](c3cccs3)N[C@@H](c3ccccc3O)C2)cc1
• InChI: InChI=1S/C21H20N2OS/c1-14-8-10-15(11-9-14)17-13-18(16-5-2-3-6-19(16)24)23-21(22-17)20-7-4-12-25-20/h2-12,18,21,23-24H,13H2,1H3/t18-,21+/m1/s1
• InChIKey: BYGXIKGRRXZLGV-NQIIRXRSSA-N
• XLogP: 4.98
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	4.98
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-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94784247) is 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=N[C@H](c3cccs3)N[C@@H](c3ccccc3O)C2)cc1.

What is the InChIKey of 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is BYGXIKGRRXZLGV-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-14-8-10-15(11-9-14)17-13-18(16-5-2-3-6-19(16)24)23-21(22-17)20-7-4-12-25-20/h2-12,18,21,23-24H,13H2,1H3/t18-,21+/m1/s1.

What are the key properties of 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 348.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94784247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).