4-(3-fluoroanilino)pyrimidine-5-carboxylic acid

C11H8FN3O2 — CID 83713656

IUPAC4-(3-fluoroanilino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Nc1cccc(F)c1
InChIInChI=1S/C11H8FN3O2/c12-7-2-1-3-8(4-7)15-10-9(11(16)17)5-13-6-14-10/h1-6H,(H,16,17)(H,13,14,15)
InChIKeyMTNVTWAHRMAYIJ-UHFFFAOYSA-N
MW233.20 g/mol
LogP2.06
Rot. Bonds3

About 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid

4-(3-fluoroanilino)pyrimidine-5-carboxylic acid (PubChem CID 83713656) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoroanilino)pyrimidine-5-carboxylic acid
PubChem CID83713656
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name4-(3-fluoroanilino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Nc1cccc(F)c1
InChIInChI=1S/C11H8FN3O2/c12-7-2-1-3-8(4-7)15-10-9(11(16)17)5-13-6-14-10/h1-6H,(H,16,17)(H,13,14,15)
InChIKeyMTNVTWAHRMAYIJ-UHFFFAOYSA-N
XLogP2.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid (CID 83713656) is 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Nc1cccc(F)c1.
What is the InChIKey of 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid?
The InChIKey is MTNVTWAHRMAYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-7-2-1-3-8(4-7)15-10-9(11(16)17)5-13-6-14-10/h1-6H,(H,16,17)(H,13,14,15).
What are the key properties of 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid?
4-(3-fluoroanilino)pyrimidine-5-carboxylic acid has a molecular weight of 233.20 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83713656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).