4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde

C11H9FN4O — CID 87198695

IUPAC4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde
SMILESNc1ncnc(Nc2ccc(F)cc2)c1C=O
InChIInChI=1S/C11H9FN4O/c12-7-1-3-8(4-2-7)16-11-9(5-17)10(13)14-6-15-11/h1-6H,(H3,13,14,15,16)
InChIKeyROISREWEZYUGIK-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.75
Rot. Bonds3

About 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde

4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde (PubChem CID 87198695) has the molecular formula C11H9FN4O and a molecular weight of 232.22 g/mol. Its IUPAC name is 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde
PubChem CID87198695
Molecular FormulaC11H9FN4O
Molecular Weight232.22 g/mol
Exact Mass232.08
IUPAC Name4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde
SMILESNc1ncnc(Nc2ccc(F)cc2)c1C=O
InChIInChI=1S/C11H9FN4O/c12-7-1-3-8(4-2-7)16-11-9(5-17)10(13)14-6-15-11/h1-6H,(H3,13,14,15,16)
InChIKeyROISREWEZYUGIK-UHFFFAOYSA-N
XLogP1.75
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.75
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-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde (CID 87198695) is 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde is Nc1ncnc(Nc2ccc(F)cc2)c1C=O.
What is the InChIKey of 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde?
The InChIKey is ROISREWEZYUGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O/c12-7-1-3-8(4-2-7)16-11-9(5-17)10(13)14-6-15-11/h1-6H,(H3,13,14,15,16).
What are the key properties of 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde?
4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde has a molecular weight of 232.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87198695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).