5-phenylpyrimidine-2-carbaldehyde

C11H8N2O — CID 83915148

IUPAC5-phenylpyrimidine-2-carbaldehyde
SMILESO=Cc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C11H8N2O/c14-8-11-12-6-10(7-13-11)9-4-2-1-3-5-9/h1-8H
InChIKeyPSBCJDSTLVDCGN-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.96
Rot. Bonds2

About 5-phenylpyrimidine-2-carbaldehyde

5-phenylpyrimidine-2-carbaldehyde (PubChem CID 83915148) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 5-phenylpyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name5-phenylpyrimidine-2-carbaldehyde
PubChem CID83915148
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name5-phenylpyrimidine-2-carbaldehyde
SMILESO=Cc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C11H8N2O/c14-8-11-12-6-10(7-13-11)9-4-2-1-3-5-9/h1-8H
InChIKeyPSBCJDSTLVDCGN-UHFFFAOYSA-N
XLogP1.96
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.96
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-phenylpyrimidine-2-carbaldehyde?
The IUPAC name of 5-phenylpyrimidine-2-carbaldehyde (CID 83915148) is 5-phenylpyrimidine-2-carbaldehyde.
What is the SMILES notation for 5-phenylpyrimidine-2-carbaldehyde?
The canonical SMILES for 5-phenylpyrimidine-2-carbaldehyde is O=Cc1ncc(-c2ccccc2)cn1.
What is the InChIKey of 5-phenylpyrimidine-2-carbaldehyde?
The InChIKey is PSBCJDSTLVDCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c14-8-11-12-6-10(7-13-11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-phenylpyrimidine-2-carbaldehyde?
5-phenylpyrimidine-2-carbaldehyde has a molecular weight of 184.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpyrimidine-2-carbaldehyde is sourced from PubChem (CID 83915148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).