4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde

C13H14N4O — CID 86061883

IUPAC4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde
SMILESCCc1nc(N)nc(N)c1-c1ccc(C=O)cc1
InChIInChI=1S/C13H14N4O/c1-2-10-11(12(14)17-13(15)16-10)9-5-3-8(7-18)4-6-9/h3-7H,2H2,1H3,(H4,14,15,16,17)
InChIKeyWVJBAYDADJRZQB-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.68
Rot. Bonds3

About 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde

4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde (PubChem CID 86061883) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde
PubChem CID86061883
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde
SMILESCCc1nc(N)nc(N)c1-c1ccc(C=O)cc1
InChIInChI=1S/C13H14N4O/c1-2-10-11(12(14)17-13(15)16-10)9-5-3-8(7-18)4-6-9/h3-7H,2H2,1H3,(H4,14,15,16,17)
InChIKeyWVJBAYDADJRZQB-UHFFFAOYSA-N
XLogP1.68
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde?
The IUPAC name of 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde (CID 86061883) is 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde.
What is the SMILES notation for 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde?
The canonical SMILES for 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde is CCc1nc(N)nc(N)c1-c1ccc(C=O)cc1.
What is the InChIKey of 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde?
The InChIKey is WVJBAYDADJRZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-10-11(12(14)17-13(15)16-10)9-5-3-8(7-18)4-6-9/h3-7H,2H2,1H3,(H4,14,15,16,17).
What are the key properties of 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde?
4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde has a molecular weight of 242.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde is sourced from PubChem (CID 86061883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).