methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate

C15H19ClFN3O2 — CID 88544914

IUPACmethyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)C1C2CCCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C15H19ClFN3O2/c1-22-14(21)11-8-3-2-4-9(6-5-8)12(11)19-13-10(17)7-18-15(16)20-13/h7-9,11-12H,2-6H2,1H3,(H,18,19,20)
InChIKeyXFYNCSFBGDQLQZ-UHFFFAOYSA-N
MW327.79 g/mol
LogP3.05
Rot. Bonds3

About methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate

methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 88544914) has the molecular formula C15H19ClFN3O2 and a molecular weight of 327.79 g/mol. Its IUPAC name is methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate
PubChem CID88544914
Molecular FormulaC15H19ClFN3O2
Molecular Weight327.79 g/mol
Exact Mass327.11
IUPAC Namemethyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)C1C2CCCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C15H19ClFN3O2/c1-22-14(21)11-8-3-2-4-9(6-5-8)12(11)19-13-10(17)7-18-15(16)20-13/h7-9,11-12H,2-6H2,1H3,(H,18,19,20)
InChIKeyXFYNCSFBGDQLQZ-UHFFFAOYSA-N
XLogP3.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate (CID 88544914) is methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate is COC(=O)C1C2CCCC(CC2)C1Nc1nc(Cl)ncc1F.
What is the InChIKey of methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is XFYNCSFBGDQLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O2/c1-22-14(21)11-8-3-2-4-9(6-5-8)12(11)19-13-10(17)7-18-15(16)20-13/h7-9,11-12H,2-6H2,1H3,(H,18,19,20).
What are the key properties of methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate?
methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 327.79 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 88544914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).