2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol

C20H25N2O2+ — CID 7336221

About 2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol

2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol (PubChem CID 7336221) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
• PubChem CID: 7336221
• Molecular Formula: C20H25N2O2+
• Molecular Weight: 325.43 g/mol
• Exact Mass: 325.19
• IUPAC Name: 2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
• SMILES: CCC[C@H]1N=C(c2ccc(OC)cc2)C[C@H](c2ccccc2O)[NH2+]1
• InChI: InChI=1S/C20H24N2O2/c1-3-6-20-21-17(14-9-11-15(24-2)12-10-14)13-18(22-20)16-7-4-5-8-19(16)23/h4-5,7-12,18,20,22-23H,3,6,13H2,1-2H3/p+1/t18-,20+/m1/s1
• InChIKey: UUOZRNLRVQKZFI-QUCCMNQESA-O
• XLogP: 3.02
• TPSA: 58.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.43
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?

The IUPAC name of 2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol (CID 7336221) is 2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol.

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

The canonical SMILES for 2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol is CCC[C@H]1N=C(c2ccc(OC)cc2)C[C@H](c2ccccc2O)[NH2+]1.

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

The InChIKey is UUOZRNLRVQKZFI-QUCCMNQESA-O. The full InChI is InChI=1S/C20H24N2O2/c1-3-6-20-21-17(14-9-11-15(24-2)12-10-14)13-18(22-20)16-7-4-5-8-19(16)23/h4-5,7-12,18,20,22-23H,3,6,13H2,1-2H3/p+1/t18-,20+/m1/s1.

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

2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol has a molecular weight of 325.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol is sourced from PubChem (CID 7336221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).