3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C19H13F3N4O3 — CID 142412678

IUPAC3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CCc1ccncn1
InChIInChI=1S/C19H13F3N4O3/c20-19(21,22)29-14-3-1-12(2-4-14)15-5-6-16-17(25-15)26(18(27)28-16)10-8-13-7-9-23-11-24-13/h1-7,9,11H,8,10H2
InChIKeyYQJDLJLMGCDOFK-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.59
Rot. Bonds5

About 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412678) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412678
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CCc1ccncn1
InChIInChI=1S/C19H13F3N4O3/c20-19(21,22)29-14-3-1-12(2-4-14)15-5-6-16-17(25-15)26(18(27)28-16)10-8-13-7-9-23-11-24-13/h1-7,9,11H,8,10H2
InChIKeyYQJDLJLMGCDOFK-UHFFFAOYSA-N
XLogP3.59
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412678) is 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CCc1ccncn1.
What is the InChIKey of 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is YQJDLJLMGCDOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c20-19(21,22)29-14-3-1-12(2-4-14)15-5-6-16-17(25-15)26(18(27)28-16)10-8-13-7-9-23-11-24-13/h1-7,9,11H,8,10H2.
What are the key properties of 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 402.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).