5-methyl-6-phenylpyrimidine-4-carbaldehyde

C12H10N2O — CID 83818994

IUPAC5-methyl-6-phenylpyrimidine-4-carbaldehyde
SMILESCc1c(C=O)ncnc1-c1ccccc1
InChIInChI=1S/C12H10N2O/c1-9-11(7-15)13-8-14-12(9)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyNLMLICBRYPUNCW-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.26
Rot. Bonds2

About 5-methyl-6-phenylpyrimidine-4-carbaldehyde

5-methyl-6-phenylpyrimidine-4-carbaldehyde (PubChem CID 83818994) has the molecular formula C12H10N2O and a molecular weight of 198.23 g/mol. Its IUPAC name is 5-methyl-6-phenylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-6-phenylpyrimidine-4-carbaldehyde
PubChem CID83818994
Molecular FormulaC12H10N2O
Molecular Weight198.23 g/mol
Exact Mass198.08
IUPAC Name5-methyl-6-phenylpyrimidine-4-carbaldehyde
SMILESCc1c(C=O)ncnc1-c1ccccc1
InChIInChI=1S/C12H10N2O/c1-9-11(7-15)13-8-14-12(9)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyNLMLICBRYPUNCW-UHFFFAOYSA-N
XLogP2.26
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.26
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 5-methyl-6-phenylpyrimidine-4-carbaldehyde?
The IUPAC name of 5-methyl-6-phenylpyrimidine-4-carbaldehyde (CID 83818994) is 5-methyl-6-phenylpyrimidine-4-carbaldehyde.
What is the SMILES notation for 5-methyl-6-phenylpyrimidine-4-carbaldehyde?
The canonical SMILES for 5-methyl-6-phenylpyrimidine-4-carbaldehyde is Cc1c(C=O)ncnc1-c1ccccc1.
What is the InChIKey of 5-methyl-6-phenylpyrimidine-4-carbaldehyde?
The InChIKey is NLMLICBRYPUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-9-11(7-15)13-8-14-12(9)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 5-methyl-6-phenylpyrimidine-4-carbaldehyde?
5-methyl-6-phenylpyrimidine-4-carbaldehyde has a molecular weight of 198.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-phenylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 83818994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).