2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde

C11H16N2O2 — CID 116778403

IUPAC2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde
SMILESCCC(CC)(OC)c1ncc(C=O)cn1
InChIInChI=1S/C11H16N2O2/c1-4-11(5-2,15-3)10-12-6-9(8-14)7-13-10/h6-8H,4-5H2,1-3H3
InChIKeyASANLOHPOVRKKI-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.95
Rot. Bonds5

About 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde

2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde (PubChem CID 116778403) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde
PubChem CID116778403
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde
SMILESCCC(CC)(OC)c1ncc(C=O)cn1
InChIInChI=1S/C11H16N2O2/c1-4-11(5-2,15-3)10-12-6-9(8-14)7-13-10/h6-8H,4-5H2,1-3H3
InChIKeyASANLOHPOVRKKI-UHFFFAOYSA-N
XLogP1.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.95
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-methoxypentan-3-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde (CID 116778403) is 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde is CCC(CC)(OC)c1ncc(C=O)cn1.
What is the InChIKey of 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde?
The InChIKey is ASANLOHPOVRKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-4-11(5-2,15-3)10-12-6-9(8-14)7-13-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde?
2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 116778403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).