2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid

C15H23FN2O2 — CID 174260206

IUPAC2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid
SMILESCCCC(C)C(C(=O)O)c1cnc(C(C)(C)C)nc1F
InChIInChI=1S/C15H23FN2O2/c1-6-7-9(2)11(13(19)20)10-8-17-14(15(3,4)5)18-12(10)16/h8-9,11H,6-7H2,1-5H3,(H,19,20)
InChIKeyINGMFJNUWLDELK-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.52
Rot. Bonds5

About 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid

2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid (PubChem CID 174260206) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid
PubChem CID174260206
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid
SMILESCCCC(C)C(C(=O)O)c1cnc(C(C)(C)C)nc1F
InChIInChI=1S/C15H23FN2O2/c1-6-7-9(2)11(13(19)20)10-8-17-14(15(3,4)5)18-12(10)16/h8-9,11H,6-7H2,1-5H3,(H,19,20)
InChIKeyINGMFJNUWLDELK-UHFFFAOYSA-N
XLogP3.52
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid?
The IUPAC name of 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid (CID 174260206) is 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid.
What is the SMILES notation for 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid?
The canonical SMILES for 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid is CCCC(C)C(C(=O)O)c1cnc(C(C)(C)C)nc1F.
What is the InChIKey of 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid?
The InChIKey is INGMFJNUWLDELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-6-7-9(2)11(13(19)20)10-8-17-14(15(3,4)5)18-12(10)16/h8-9,11H,6-7H2,1-5H3,(H,19,20).
What are the key properties of 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid?
2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid has a molecular weight of 282.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid is sourced from PubChem (CID 174260206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).