4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde

C13H11FN2O — CID 14513886

IUPAC4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde
SMILESCc1nc(C)c(C=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2O/c1-8-12(7-17)13(16-9(2)15-8)10-3-5-11(14)6-4-10/h3-7H,1-2H3
InChIKeyXKAWGZUTDQEQBB-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.71
Rot. Bonds2

About 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde

4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde (PubChem CID 14513886) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde
PubChem CID14513886
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde
SMILESCc1nc(C)c(C=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2O/c1-8-12(7-17)13(16-9(2)15-8)10-3-5-11(14)6-4-10/h3-7H,1-2H3
InChIKeyXKAWGZUTDQEQBB-UHFFFAOYSA-N
XLogP2.71
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde (CID 14513886) is 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde is Cc1nc(C)c(C=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde?
The InChIKey is XKAWGZUTDQEQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c1-8-12(7-17)13(16-9(2)15-8)10-3-5-11(14)6-4-10/h3-7H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde?
4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde has a molecular weight of 230.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,6-dimethylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 14513886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).