4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde

C13H12N2O2 — CID 105485419

IUPAC4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde
SMILESCOc1nc(C)cc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H12N2O2/c1-9-7-12(15-13(14-9)17-2)11-5-3-10(8-16)4-6-11/h3-8H,1-2H3
InChIKeyMDGYZSGAGNTYBO-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.27
Rot. Bonds3

About 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde

4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde (PubChem CID 105485419) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde
PubChem CID105485419
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde
SMILESCOc1nc(C)cc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H12N2O2/c1-9-7-12(15-13(14-9)17-2)11-5-3-10(8-16)4-6-11/h3-8H,1-2H3
InChIKeyMDGYZSGAGNTYBO-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde?
The IUPAC name of 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde (CID 105485419) is 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde.
What is the SMILES notation for 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde?
The canonical SMILES for 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde is COc1nc(C)cc(-c2ccc(C=O)cc2)n1.
What is the InChIKey of 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde?
The InChIKey is MDGYZSGAGNTYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-7-12(15-13(14-9)17-2)11-5-3-10(8-16)4-6-11/h3-8H,1-2H3.
What are the key properties of 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde?
4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde has a molecular weight of 228.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-6-methylpyrimidin-4-yl)benzaldehyde is sourced from PubChem (CID 105485419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).