2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde

C12H18N2O2 — CID 116778368

IUPAC2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde
SMILESCCOC(CC)(CC)c1nccc(C=O)n1
InChIInChI=1S/C12H18N2O2/c1-4-12(5-2,16-6-3)11-13-8-7-10(9-15)14-11/h7-9H,4-6H2,1-3H3
InChIKeyZKKVKYLVARMPDA-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.34
Rot. Bonds6

About 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde

2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde (PubChem CID 116778368) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde
PubChem CID116778368
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde
SMILESCCOC(CC)(CC)c1nccc(C=O)n1
InChIInChI=1S/C12H18N2O2/c1-4-12(5-2,16-6-3)11-13-8-7-10(9-15)14-11/h7-9H,4-6H2,1-3H3
InChIKeyZKKVKYLVARMPDA-UHFFFAOYSA-N
XLogP2.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde (CID 116778368) is 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde is CCOC(CC)(CC)c1nccc(C=O)n1.
What is the InChIKey of 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde?
The InChIKey is ZKKVKYLVARMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-12(5-2,16-6-3)11-13-8-7-10(9-15)14-11/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde?
2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde has a molecular weight of 222.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypentan-3-yl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 116778368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).