2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C25H26N2O4 — CID 94485497

About 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485497) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485497
• Molecular Formula: C25H26N2O4
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.19
• IUPAC Name: 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: COc1ccc(C2=N[C@H](c3ccc(OC)c(OC)c3)N[C@H](c3ccccc3O)C2)cc1
• InChI: InChI=1S/C25H26N2O4/c1-29-18-11-8-16(9-12-18)20-15-21(19-6-4-5-7-22(19)28)27-25(26-20)17-10-13-23(30-2)24(14-17)31-3/h4-14,21,25,27-28H,15H2,1-3H3/t21-,25-/m0/s1
• InChIKey: QGZVHQOOHACNRI-OFVILXPXSA-N
• XLogP: 4.64
• TPSA: 72.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485497) is 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1ccc(C2=N[C@H](c3ccc(OC)c(OC)c3)N[C@H](c3ccccc3O)C2)cc1.

What is the InChIKey of 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is QGZVHQOOHACNRI-OFVILXPXSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-29-18-11-8-16(9-12-18)20-15-21(19-6-4-5-7-22(19)28)27-25(26-20)17-10-13-23(30-2)24(14-17)31-3/h4-14,21,25,27-28H,15H2,1-3H3/t21-,25-/m0/s1.

What are the key properties of 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 418.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).