5-(2-methylpropyl)pyrimidine-2-carbaldehyde

C9H12N2O — CID 163243316

IUPAC5-(2-methylpropyl)pyrimidine-2-carbaldehyde
SMILESCC(C)Cc1cnc(C=O)nc1
InChIInChI=1S/C9H12N2O/c1-7(2)3-8-4-10-9(6-12)11-5-8/h4-7H,3H2,1-2H3
InChIKeyHOCVFETUBXCITB-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.49
Rot. Bonds3

About 5-(2-methylpropyl)pyrimidine-2-carbaldehyde

5-(2-methylpropyl)pyrimidine-2-carbaldehyde (PubChem CID 163243316) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 5-(2-methylpropyl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylpropyl)pyrimidine-2-carbaldehyde
PubChem CID163243316
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name5-(2-methylpropyl)pyrimidine-2-carbaldehyde
SMILESCC(C)Cc1cnc(C=O)nc1
InChIInChI=1S/C9H12N2O/c1-7(2)3-8-4-10-9(6-12)11-5-8/h4-7H,3H2,1-2H3
InChIKeyHOCVFETUBXCITB-UHFFFAOYSA-N
XLogP1.49
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)pyrimidine-2-carbaldehyde?
The IUPAC name of 5-(2-methylpropyl)pyrimidine-2-carbaldehyde (CID 163243316) is 5-(2-methylpropyl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 5-(2-methylpropyl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 5-(2-methylpropyl)pyrimidine-2-carbaldehyde is CC(C)Cc1cnc(C=O)nc1.
What is the InChIKey of 5-(2-methylpropyl)pyrimidine-2-carbaldehyde?
The InChIKey is HOCVFETUBXCITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7(2)3-8-4-10-9(6-12)11-5-8/h4-7H,3H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)pyrimidine-2-carbaldehyde?
5-(2-methylpropyl)pyrimidine-2-carbaldehyde has a molecular weight of 164.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 163243316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).