4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde

C13H13N3O — CID 157220237

IUPAC4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde
SMILESCCc1cc(-c2ccc(C=O)cc2)nc(N)n1
InChIInChI=1S/C13H13N3O/c1-2-11-7-12(16-13(14)15-11)10-5-3-9(8-17)4-6-10/h3-8H,2H2,1H3,(H2,14,15,16)
InChIKeyVOGRHQAUEFOXHL-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.10
Rot. Bonds3

About 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde

4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde (PubChem CID 157220237) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde
PubChem CID157220237
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde
SMILESCCc1cc(-c2ccc(C=O)cc2)nc(N)n1
InChIInChI=1S/C13H13N3O/c1-2-11-7-12(16-13(14)15-11)10-5-3-9(8-17)4-6-10/h3-8H,2H2,1H3,(H2,14,15,16)
InChIKeyVOGRHQAUEFOXHL-UHFFFAOYSA-N
XLogP2.10
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
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-amino-6-ethylpyrimidin-4-yl)benzaldehyde?
The IUPAC name of 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde (CID 157220237) is 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde.
What is the SMILES notation for 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde?
The canonical SMILES for 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde is CCc1cc(-c2ccc(C=O)cc2)nc(N)n1.
What is the InChIKey of 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde?
The InChIKey is VOGRHQAUEFOXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-11-7-12(16-13(14)15-11)10-5-3-9(8-17)4-6-10/h3-8H,2H2,1H3,(H2,14,15,16).
What are the key properties of 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde?
4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde has a molecular weight of 227.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-ethylpyrimidin-4-yl)benzaldehyde is sourced from PubChem (CID 157220237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).