4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid

C13H20FN3O2 — CID 104605930

IUPAC4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCNc1ncc(F)cn1)CCC(=O)O
InChIInChI=1S/C13H20FN3O2/c1-9(2)10(3-4-12(18)19)5-6-15-13-16-7-11(14)8-17-13/h7-10H,3-6H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyJLCYCSFZZVVCJZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.55
Rot. Bonds8

About 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid

4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid (PubChem CID 104605930) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid
PubChem CID104605930
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCNc1ncc(F)cn1)CCC(=O)O
InChIInChI=1S/C13H20FN3O2/c1-9(2)10(3-4-12(18)19)5-6-15-13-16-7-11(14)8-17-13/h7-10H,3-6H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyJLCYCSFZZVVCJZ-UHFFFAOYSA-N
XLogP2.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid?
The IUPAC name of 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid (CID 104605930) is 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid is CC(C)C(CCNc1ncc(F)cn1)CCC(=O)O.
What is the InChIKey of 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid?
The InChIKey is JLCYCSFZZVVCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-9(2)10(3-4-12(18)19)5-6-15-13-16-7-11(14)8-17-13/h7-10H,3-6H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid?
4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid is sourced from PubChem (CID 104605930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).