1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one

C19H13F3N4O3 — CID 142412661

IUPAC1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
SMILESO=c1oc2ncc(-c3ccc(OC(F)(F)F)cc3)cc2n1CCc1ncccn1
InChIInChI=1S/C19H13F3N4O3/c20-19(21,22)29-14-4-2-12(3-5-14)13-10-15-17(25-11-13)28-18(27)26(15)9-6-16-23-7-1-8-24-16/h1-5,7-8,10-11H,6,9H2
InChIKeyQPVVRWCCSBIQPZ-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.59
Rot. Bonds5

About 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one

1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one (PubChem CID 142412661) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
PubChem CID142412661
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
SMILESO=c1oc2ncc(-c3ccc(OC(F)(F)F)cc3)cc2n1CCc1ncccn1
InChIInChI=1S/C19H13F3N4O3/c20-19(21,22)29-14-4-2-12(3-5-14)13-10-15-17(25-11-13)28-18(27)26(15)9-6-16-23-7-1-8-24-16/h1-5,7-8,10-11H,6,9H2
InChIKeyQPVVRWCCSBIQPZ-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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Related Compounds

2-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56595795
6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one
CID 162570238
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412837
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 71183058
2-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine
CID 68630973
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412754
2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one
CID 158105119
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 46535675
2-fluoro-3-iodo-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 133089043
5-[4-(trifluoromethoxy)phenyl]-2,3-bis(trifluoromethyl)pyridine
CID 118991248
3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 154613042

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The IUPAC name of 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one (CID 142412661) is 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one is O=c1oc2ncc(-c3ccc(OC(F)(F)F)cc3)cc2n1CCc1ncccn1.
What is the InChIKey of 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The InChIKey is QPVVRWCCSBIQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c20-19(21,22)29-14-4-2-12(3-5-14)13-10-15-17(25-11-13)28-18(27)26(15)9-6-16-23-7-1-8-24-16/h1-5,7-8,10-11H,6,9H2.
What are the key properties of 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-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 1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 142412661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).