4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde

C13H12N2O2 — CID 115036624

IUPAC4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde
SMILESCc1ncc(Oc2ccc(C=O)cc2)c(C)n1
InChIInChI=1S/C13H12N2O2/c1-9-13(7-14-10(2)15-9)17-12-5-3-11(8-16)4-6-12/h3-8H,1-2H3
InChIKeyLKWKHDXMVDQPAP-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.70
Rot. Bonds3

About 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde

4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde (PubChem CID 115036624) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde.

Molecular Properties

Compound Name4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde
PubChem CID115036624
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde
SMILESCc1ncc(Oc2ccc(C=O)cc2)c(C)n1
InChIInChI=1S/C13H12N2O2/c1-9-13(7-14-10(2)15-9)17-12-5-3-11(8-16)4-6-12/h3-8H,1-2H3
InChIKeyLKWKHDXMVDQPAP-UHFFFAOYSA-N
XLogP2.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde?
The IUPAC name of 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde (CID 115036624) is 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde.
What is the SMILES notation for 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde?
The canonical SMILES for 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde is Cc1ncc(Oc2ccc(C=O)cc2)c(C)n1.
What is the InChIKey of 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde?
The InChIKey is LKWKHDXMVDQPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-13(7-14-10(2)15-9)17-12-5-3-11(8-16)4-6-12/h3-8H,1-2H3.
What are the key properties of 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde?
4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde has a molecular weight of 228.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpyrimidin-5-yl)oxybenzaldehyde is sourced from PubChem (CID 115036624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).