2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde

C12H9FN2O — CID 62749320

IUPAC2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(-c2nccc(C=O)n2)ccc1F
InChIInChI=1S/C12H9FN2O/c1-8-6-9(2-3-11(8)13)12-14-5-4-10(7-16)15-12/h2-7H,1H3
InChIKeyPGGQKCXQIXXVSB-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.40
Rot. Bonds2

About 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde

2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde (PubChem CID 62749320) has the molecular formula C12H9FN2O and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
PubChem CID62749320
Molecular FormulaC12H9FN2O
Molecular Weight216.21 g/mol
Exact Mass216.07
IUPAC Name2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(-c2nccc(C=O)n2)ccc1F
InChIInChI=1S/C12H9FN2O/c1-8-6-9(2-3-11(8)13)12-14-5-4-10(7-16)15-12/h2-7H,1H3
InChIKeyPGGQKCXQIXXVSB-UHFFFAOYSA-N
XLogP2.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.40
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 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde (CID 62749320) is 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde is Cc1cc(-c2nccc(C=O)n2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde?
The InChIKey is PGGQKCXQIXXVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c1-8-6-9(2-3-11(8)13)12-14-5-4-10(7-16)15-12/h2-7H,1H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde?
2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde has a molecular weight of 216.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 62749320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).