(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol

C₃₁H₅₀N₂O₂ — CID 139641877

About (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol

(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol (PubChem CID 139641877) has the molecular formula C₃₁H₅₀N₂O₂ and a molecular weight of 482.75 g/mol. Its IUPAC name is (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol
• PubChem CID: 139641877
• Molecular Formula: C₃₁H₅₀N₂O₂
• Molecular Weight: 482.75 g/mol
• Exact Mass: 482.39
• IUPAC Name: (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol
• SMILES: CCCCCCCCCCCCOc1ccc(-c2ncc(CC[C@H](O)CCCCCC)cn2)cc1
• InChI: InChI=1S/C31H50N2O2/c1-3-5-7-9-10-11-12-13-14-16-24-35-30-22-19-28(20-23-30)31-32-25-27(26-33-31)18-21-29(34)17-15-8-6-4-2/h19-20,22-23,25-26,29,34H,3-18,21,24H2,1-2H3/t29-/m1/s1
• InChIKey: PNZZXWYKAFMIME-GDLZYMKVSA-N
• XLogP: 8.71
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.75
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol?

The IUPAC name of (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol (CID 139641877) is (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol.

What is the SMILES notation for (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol?

The canonical SMILES for (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol is CCCCCCCCCCCCOc1ccc(-c2ncc(CC[C@H](O)CCCCCC)cn2)cc1.

What is the InChIKey of (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol?

The InChIKey is PNZZXWYKAFMIME-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H50N2O2/c1-3-5-7-9-10-11-12-13-14-16-24-35-30-22-19-28(20-23-30)31-32-25-27(26-33-31)18-21-29(34)17-15-8-6-4-2/h19-20,22-23,25-26,29,34H,3-18,21,24H2,1-2H3/t29-/m1/s1.

What are the key properties of (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol?

(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol has a molecular weight of 482.75 g/mol, XLogP of 8.71, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol is sourced from PubChem (CID 139641877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139641877 — identifiers, structure, computed properties (public domain)

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