2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde

C14H14N2O2 — CID 99976309

IUPAC2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde
SMILESCc1ccc(OCc2ncc(C=O)cn2)cc1C
InChIInChI=1S/C14H14N2O2/c1-10-3-4-13(5-11(10)2)18-9-14-15-6-12(8-17)7-16-14/h3-8H,9H2,1-2H3
InChIKeyIWKPPHQEZVIDJA-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde

2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde (PubChem CID 99976309) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde
PubChem CID99976309
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde
SMILESCc1ccc(OCc2ncc(C=O)cn2)cc1C
InChIInChI=1S/C14H14N2O2/c1-10-3-4-13(5-11(10)2)18-9-14-15-6-12(8-17)7-16-14/h3-8H,9H2,1-2H3
InChIKeyIWKPPHQEZVIDJA-UHFFFAOYSA-N
XLogP2.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-formylpyrimidin-2-yl)methoxy]phenyl]acetamide
CID 99976275
5-[(3,4-dimethylphenoxy)methyl]-2H-tetrazole
CID 82076912
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde
CID 19621693
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
2,4-dichloro-5-[(3,4-dimethylphenoxy)methyl]pyridine
CID 116519336
2-chloro-3-[(3,4-dimethylphenoxy)methyl]pyridine
CID 62471198
N-[[2-[(3,4-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62452521
2-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 2981681
8-methyl-2-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 83965801
2-ethylpyrimidine-5-carbaldehyde
CID 3160971
2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride
CID 82022824

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde (CID 99976309) is 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde is Cc1ccc(OCc2ncc(C=O)cn2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde?
The InChIKey is IWKPPHQEZVIDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-3-4-13(5-11(10)2)18-9-14-15-6-12(8-17)7-16-14/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde?
2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde has a molecular weight of 242.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenoxy)methyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 99976309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).