4-(2-ethylpyrimidin-4-yl)benzaldehyde

C13H12N2O — CID 105465944

IUPAC4-(2-ethylpyrimidin-4-yl)benzaldehyde
SMILESCCc1nccc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H12N2O/c1-2-13-14-8-7-12(15-13)11-5-3-10(9-16)4-6-11/h3-9H,2H2,1H3
InChIKeyPSCYYDUNWMADSL-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.52
Rot. Bonds3

About 4-(2-ethylpyrimidin-4-yl)benzaldehyde

4-(2-ethylpyrimidin-4-yl)benzaldehyde (PubChem CID 105465944) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(2-ethylpyrimidin-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-ethylpyrimidin-4-yl)benzaldehyde
PubChem CID105465944
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name4-(2-ethylpyrimidin-4-yl)benzaldehyde
SMILESCCc1nccc(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H12N2O/c1-2-13-14-8-7-12(15-13)11-5-3-10(9-16)4-6-11/h3-9H,2H2,1H3
InChIKeyPSCYYDUNWMADSL-UHFFFAOYSA-N
XLogP2.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hydroxyphenyl)pyrimidin-2-yl]benzaldehyde
CID 137199110
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine
CID 116899324
4-(4-ethylsulfanylphenyl)pyrimidine-2-carbaldehyde
CID 116900257
2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900943
4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde
CID 157220237
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid
CID 82391246
2-ethylpyrimidine-5-carbaldehyde
CID 3160971
[4-(4-ethoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900346
4-(2-ethylpyrimidin-4-yl)-1,3-thiazole
CID 160538111
4-(2-ethylpyrimidin-4-yl)-N-[2-[(2-methylpropan-2-yl)oxyamino]phenyl]benzamide
CID 87442257
1-[4-(4-fluorophenyl)pyrimidin-2-yl]propan-2-one
CID 116901555

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrimidin-4-yl)benzaldehyde?
The IUPAC name of 4-(2-ethylpyrimidin-4-yl)benzaldehyde (CID 105465944) is 4-(2-ethylpyrimidin-4-yl)benzaldehyde.
What is the SMILES notation for 4-(2-ethylpyrimidin-4-yl)benzaldehyde?
The canonical SMILES for 4-(2-ethylpyrimidin-4-yl)benzaldehyde is CCc1nccc(-c2ccc(C=O)cc2)n1.
What is the InChIKey of 4-(2-ethylpyrimidin-4-yl)benzaldehyde?
The InChIKey is PSCYYDUNWMADSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-2-13-14-8-7-12(15-13)11-5-3-10(9-16)4-6-11/h3-9H,2H2,1H3.
What are the key properties of 4-(2-ethylpyrimidin-4-yl)benzaldehyde?
4-(2-ethylpyrimidin-4-yl)benzaldehyde has a molecular weight of 212.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrimidin-4-yl)benzaldehyde is sourced from PubChem (CID 105465944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).