7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one

C12H14ClFN4O — CID 172608393

IUPAC7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one
SMILESCCN1C(=O)CN(c2nc(Cl)ncc2F)CC12CC2
InChIInChI=1S/C12H14ClFN4O/c1-2-18-9(19)6-17(7-12(18)3-4-12)10-8(14)5-15-11(13)16-10/h5H,2-4,6-7H2,1H3
InChIKeyGSLVCROPCHAQGL-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.47
Rot. Bonds2

About 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one

7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one (PubChem CID 172608393) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one.

Molecular Properties

Compound Name7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one
PubChem CID172608393
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC Name7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one
SMILESCCN1C(=O)CN(c2nc(Cl)ncc2F)CC12CC2
InChIInChI=1S/C12H14ClFN4O/c1-2-18-9(19)6-17(7-12(18)3-4-12)10-8(14)5-15-11(13)16-10/h5H,2-4,6-7H2,1H3
InChIKeyGSLVCROPCHAQGL-UHFFFAOYSA-N
XLogP1.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one?
The IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one (CID 172608393) is 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one.
What is the SMILES notation for 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one?
The canonical SMILES for 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one is CCN1C(=O)CN(c2nc(Cl)ncc2F)CC12CC2.
What is the InChIKey of 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one?
The InChIKey is GSLVCROPCHAQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c1-2-18-9(19)6-17(7-12(18)3-4-12)10-8(14)5-15-11(13)16-10/h5H,2-4,6-7H2,1H3.
What are the key properties of 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one?
7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one has a molecular weight of 284.72 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-fluoropyrimidin-4-yl)-4-ethyl-4,7-diazaspiro[2.5]octan-5-one is sourced from PubChem (CID 172608393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).