2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C25H24ClN3O5 — CID 92698299

About 2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 92698299) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• PubChem CID: 92698299
• Molecular Formula: C25H24ClN3O5
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.14
• IUPAC Name: 2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
• SMILES: CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2)c1O
• InChI: InChI=1S/C25H24ClN3O5/c1-3-34-23-9-5-8-18(24(23)30)21-14-20(15-6-4-7-17(12-15)33-2)27-25(28-21)16-10-11-19(26)22(13-16)29(31)32/h4-13,21,25,28,30H,3,14H2,1-2H3/t21-,25-/m0/s1
• InChIKey: GGBZJDAOGCYXSZ-OFVILXPXSA-N
• XLogP: 5.58
• TPSA: 106.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 92698299) is 2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

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

The canonical SMILES for 2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2)c1O.

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

The InChIKey is GGBZJDAOGCYXSZ-OFVILXPXSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c1-3-34-23-9-5-8-18(24(23)30)21-14-20(15-6-4-7-17(12-15)33-2)27-25(28-21)16-10-11-19(26)22(13-16)29(31)32/h4-13,21,25,28,30H,3,14H2,1-2H3/t21-,25-/m0/s1.

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

2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 481.94 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-2-(4-chloro-3-nitrophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 92698299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).