6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one

C9H7ClFN3O2 — CID 90347554

IUPAC6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESO=C1OC2(CC2)CN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H7ClFN3O2/c10-7-12-3-5(11)6(13-7)14-4-9(1-2-9)16-8(14)15/h3H,1-2,4H2
InChIKeyBEHZXBYVFSVNRO-UHFFFAOYSA-N
MW243.62 g/mol
LogP1.76
Rot. Bonds1

About 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one

6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one (PubChem CID 90347554) has the molecular formula C9H7ClFN3O2 and a molecular weight of 243.62 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one
PubChem CID90347554
Molecular FormulaC9H7ClFN3O2
Molecular Weight243.62 g/mol
Exact Mass243.02
IUPAC Name6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESO=C1OC2(CC2)CN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H7ClFN3O2/c10-7-12-3-5(11)6(13-7)14-4-9(1-2-9)16-8(14)15/h3H,1-2,4H2
InChIKeyBEHZXBYVFSVNRO-UHFFFAOYSA-N
XLogP1.76
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.62
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one?
The IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one (CID 90347554) is 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one is O=C1OC2(CC2)CN1c1nc(Cl)ncc1F.
What is the InChIKey of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one?
The InChIKey is BEHZXBYVFSVNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O2/c10-7-12-3-5(11)6(13-7)14-4-9(1-2-9)16-8(14)15/h3H,1-2,4H2.
What are the key properties of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one?
6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one has a molecular weight of 243.62 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-oxa-6-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 90347554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).