4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid

C12H16FN3O3 — CID 104605959

IUPAC4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1ncc(F)cn1)C1COCC1C(=O)O
InChIInChI=1S/C12H16FN3O3/c1-2-3-16(12-14-4-8(13)5-15-12)10-7-19-6-9(10)11(17)18/h4-5,9-10H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyNTGAXYSQGBRUDE-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.93
Rot. Bonds5

About 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid

4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 104605959) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid
PubChem CID104605959
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1ncc(F)cn1)C1COCC1C(=O)O
InChIInChI=1S/C12H16FN3O3/c1-2-3-16(12-14-4-8(13)5-15-12)10-7-19-6-9(10)11(17)18/h4-5,9-10H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyNTGAXYSQGBRUDE-UHFFFAOYSA-N
XLogP0.93
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid (CID 104605959) is 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid is CCCN(c1ncc(F)cn1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is NTGAXYSQGBRUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-2-3-16(12-14-4-8(13)5-15-12)10-7-19-6-9(10)11(17)18/h4-5,9-10H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid?
4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoropyrimidin-2-yl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 104605959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).