4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid

C11H14FN3O2 — CID 104605860

IUPAC4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(F)cn2)CC1
InChIInChI=1S/C11H14FN3O2/c12-8-5-13-11(14-6-8)15-9-3-1-7(2-4-9)10(16)17/h5-7,9H,1-4H2,(H,16,17)(H,13,14,15)
InChIKeySBRGYRYPRHQCBE-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.67
Rot. Bonds3

About 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid

4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 104605860) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID104605860
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc(F)cn2)CC1
InChIInChI=1S/C11H14FN3O2/c12-8-5-13-11(14-6-8)15-9-3-1-7(2-4-9)10(16)17/h5-7,9H,1-4H2,(H,16,17)(H,13,14,15)
InChIKeySBRGYRYPRHQCBE-UHFFFAOYSA-N
XLogP1.67
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid (CID 104605860) is 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc(F)cn2)CC1.
What is the InChIKey of 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is SBRGYRYPRHQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c12-8-5-13-11(14-6-8)15-9-3-1-7(2-4-9)10(16)17/h5-7,9H,1-4H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104605860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).