cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C11H13ClFN3O2 — CID 86667448

IUPACcis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H13ClFN3O2/c12-11-14-5-8(13)9(16-11)15-7-3-1-2-6(4-7)10(17)18/h5-7H,1-4H2,(H,17,18)(H,14,15,16)/t6-,7+/m1/s1
InChIKeyWFQDOCKAWNSSQW-RQJHMYQMSA-N
MW273.69 g/mol
LogP2.32
Rot. Bonds3

About cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 86667448) has the molecular formula C11H13ClFN3O2 and a molecular weight of 273.69 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID86667448
Molecular FormulaC11H13ClFN3O2
Molecular Weight273.69 g/mol
Exact Mass273.07
IUPAC Namecis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H13ClFN3O2/c12-11-14-5-8(13)9(16-11)15-7-3-1-2-6(4-7)10(17)18/h5-7H,1-4H2,(H,17,18)(H,14,15,16)/t6-,7+/m1/s1
InChIKeyWFQDOCKAWNSSQW-RQJHMYQMSA-N
XLogP2.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 86667448) is cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WFQDOCKAWNSSQW-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H13ClFN3O2/c12-11-14-5-8(13)9(16-11)15-7-3-1-2-6(4-7)10(17)18/h5-7H,1-4H2,(H,17,18)(H,14,15,16)/t6-,7+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 273.69 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86667448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).