(2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate

C21H34N2O2 — CID 163857273

IUPAC(2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate
SMILESCCCCCCCC(C)c1ncc(OC(=O)C2CCC(C)CC2)cn1
InChIInChI=1S/C21H34N2O2/c1-4-5-6-7-8-9-17(3)20-22-14-19(15-23-20)25-21(24)18-12-10-16(2)11-13-18/h14-18H,4-13H2,1-3H3
InChIKeyOZJMDJUPHZJHFG-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.67
Rot. Bonds9

About (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate

(2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate (PubChem CID 163857273) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate
PubChem CID163857273
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name(2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate
SMILESCCCCCCCC(C)c1ncc(OC(=O)C2CCC(C)CC2)cn1
InChIInChI=1S/C21H34N2O2/c1-4-5-6-7-8-9-17(3)20-22-14-19(15-23-20)25-21(24)18-12-10-16(2)11-13-18/h14-18H,4-13H2,1-3H3
InChIKeyOZJMDJUPHZJHFG-UHFFFAOYSA-N
XLogP5.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate (CID 163857273) is (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate is CCCCCCCC(C)c1ncc(OC(=O)C2CCC(C)CC2)cn1.
What is the InChIKey of (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is OZJMDJUPHZJHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-4-5-6-7-8-9-17(3)20-22-14-19(15-23-20)25-21(24)18-12-10-16(2)11-13-18/h14-18H,4-13H2,1-3H3.
What are the key properties of (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate?
(2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 346.52 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 163857273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).