2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid

C14H15FN4O2 — CID 90052117

IUPAC2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C(=O)O
InChIInChI=1S/C14H15FN4O2/c1-2-6-16-12-11(13(20)21)8-17-14(19-12)18-10-5-3-4-9(15)7-10/h3-5,7-8H,2,6H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyJDVKENALKPMHQI-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.88
Rot. Bonds6

About 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid

2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid (PubChem CID 90052117) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid
PubChem CID90052117
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C(=O)O
InChIInChI=1S/C14H15FN4O2/c1-2-6-16-12-11(13(20)21)8-17-14(19-12)18-10-5-3-4-9(15)7-10/h3-5,7-8H,2,6H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyJDVKENALKPMHQI-UHFFFAOYSA-N
XLogP2.88
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid (CID 90052117) is 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid is CCCNc1nc(Nc2cccc(F)c2)ncc1C(=O)O.
What is the InChIKey of 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid?
The InChIKey is JDVKENALKPMHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-2-6-16-12-11(13(20)21)8-17-14(19-12)18-10-5-3-4-9(15)7-10/h3-5,7-8H,2,6H2,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid?
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90052117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).