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

C37H23F6N7O6 — CID 142412681

IUPAC3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ncccn1.O=c1oc2ncc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ncccn1
InChIInChI=1S/C19H12F3N3O3.C18H11F3N4O3/c20-19(21,22)28-14-5-2-12(3-6-14)13-4-7-16-15(10-13)25(18(26)27-16)11-17-23-8-1-9-24-17;19-18(20,21)28-13-4-2-11(3-5-13)12-8-14-16(24-9-12)27-17(26)25(14)10-15-22-6-1-7-23-15/h1-10H,11H2;1-9H,10H2
InChIKeyGBKNFRZZIPZOLM-UHFFFAOYSA-N
MW775.62 g/mol
LogP7.39
Rot. Bonds8

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

3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one (PubChem CID 142412681) has the molecular formula C37H23F6N7O6 and a molecular weight of 775.62 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
PubChem CID142412681
Molecular FormulaC37H23F6N7O6
Molecular Weight775.62 g/mol
Exact Mass775.16
IUPAC Name3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ncccn1.O=c1oc2ncc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ncccn1
InChIInChI=1S/C19H12F3N3O3.C18H11F3N4O3/c20-19(21,22)28-14-5-2-12(3-6-14)13-4-7-16-15(10-13)25(18(26)27-16)11-17-23-8-1-9-24-17;19-18(20,21)28-13-4-2-11(3-5-13)12-8-14-16(24-9-12)27-17(26)25(14)10-15-22-6-1-7-23-15/h1-10H,11H2;1-9H,10H2
InChIKeyGBKNFRZZIPZOLM-UHFFFAOYSA-N
XLogP7.39
TPSA153.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.62
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one with MolForge

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Related Compounds

US10112944, Example 20
CID 122540205
US10112944, Example 19
CID 122540243
US10112944, Example 10
CID 122540259
US10112944, Example 6
CID 122549523
1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(7H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]pyrimidin-5-yl]urea
CID 137228118
US10112944, Example 7
CID 122540257
(R or S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2(3H)-one
CID 131964654
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-(tetrahydro-2H-pyran-4-ylmethyl)-1,3-benzoxazol-2(3H)-one
CID 131964659
3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-1,3-benzoxazol-2(3H)-one
CID 131964866
(R or S)-3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-1,3-benzoxazol-2(3H)-one
CID 131964869
5-(9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl)-3-(tetrahydro-2H-pyran-4-yl)benzo[d]oxazol-2(3H)-one
CID 138571673
3-[(4-Fluorophenyl)methyl]-6-imidazo[1,2-a]pyrimidin-3-yl-1,3-benzoxazol-2-one
CID 168291547

Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The IUPAC name of 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one (CID 142412681) is 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ncccn1.O=c1oc2ncc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ncccn1.
What is the InChIKey of 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
The InChIKey is GBKNFRZZIPZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3.C18H11F3N4O3/c20-19(21,22)28-14-5-2-12(3-6-14)13-4-7-16-15(10-13)25(18(26)27-16)11-17-23-8-1-9-24-17;19-18(20,21)28-13-4-2-11(3-5-13)12-8-14-16(24-9-12)27-17(26)25(14)10-15-22-6-1-7-23-15/h1-10H,11H2;1-9H,10H2.
What are the key properties of 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one?
3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one has a molecular weight of 775.62 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 142412681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).