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

C13H17ClFN3O2 — CID 86667449

IUPACcis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H17ClFN3O2/c1-2-20-12(19)8-4-3-5-9(6-8)17-11-10(15)7-16-13(14)18-11/h7-9H,2-6H2,1H3,(H,16,17,18)/t8-,9+/m1/s1
InChIKeyJRAJZUVALKVIDY-BDAKNGLRSA-N
MW301.75 g/mol
LogP2.80
Rot. Bonds4

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

cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate (PubChem CID 86667449) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
PubChem CID86667449
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Namecis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H17ClFN3O2/c1-2-20-12(19)8-4-3-5-9(6-8)17-11-10(15)7-16-13(14)18-11/h7-9H,2-6H2,1H3,(H,16,17,18)/t8-,9+/m1/s1
InChIKeyJRAJZUVALKVIDY-BDAKNGLRSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate (CID 86667449) is cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is JRAJZUVALKVIDY-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-2-20-12(19)8-4-3-5-9(6-8)17-11-10(15)7-16-13(14)18-11/h7-9H,2-6H2,1H3,(H,16,17,18)/t8-,9+/m1/s1.
What are the key properties of cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 301.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 86667449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).