3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid

C13H16FN3O2 — CID 82246784

IUPAC3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(C2=NCCCN2)cc1F
InChIInChI=1S/C13H16FN3O2/c14-10-8-9(13-16-5-1-6-17-13)2-3-11(10)15-7-4-12(18)19/h2-3,8,15H,1,4-7H2,(H,16,17)(H,18,19)
InChIKeyPLTDWAPVOPYHBG-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.45
Rot. Bonds5

About 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid

3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid (PubChem CID 82246784) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
PubChem CID82246784
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(C2=NCCCN2)cc1F
InChIInChI=1S/C13H16FN3O2/c14-10-8-9(13-16-5-1-6-17-13)2-3-11(10)15-7-4-12(18)19/h2-3,8,15H,1,4-7H2,(H,16,17)(H,18,19)
InChIKeyPLTDWAPVOPYHBG-UHFFFAOYSA-N
XLogP1.45
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid (CID 82246784) is 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid is O=C(O)CCNc1ccc(C2=NCCCN2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid?
The InChIKey is PLTDWAPVOPYHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-10-8-9(13-16-5-1-6-17-13)2-3-11(10)15-7-4-12(18)19/h2-3,8,15H,1,4-7H2,(H,16,17)(H,18,19).
What are the key properties of 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid?
3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid has a molecular weight of 265.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid is sourced from PubChem (CID 82246784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).