3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one

C22H17F4N3O4 — CID 67257104

IUPAC3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one
SMILESCC(O)(CO)c1nc(C2=CN(c3c(F)cccc3F)C(=O)NC2)c(-c2ccc(F)cc2F)o1
InChIInChI=1S/C22H17F4N3O4/c1-22(32,10-30)20-28-17(19(33-20)13-6-5-12(23)7-16(13)26)11-8-27-21(31)29(9-11)18-14(24)3-2-4-15(18)25/h2-7,9,30,32H,8,10H2,1H3,(H,27,31)
InChIKeyCRSUJGHGIOUVIM-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.67
Rot. Bonds5

About 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one

3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one (PubChem CID 67257104) has the molecular formula C22H17F4N3O4 and a molecular weight of 463.39 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one
PubChem CID67257104
Molecular FormulaC22H17F4N3O4
Molecular Weight463.39 g/mol
Exact Mass463.12
IUPAC Name3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one
SMILESCC(O)(CO)c1nc(C2=CN(c3c(F)cccc3F)C(=O)NC2)c(-c2ccc(F)cc2F)o1
InChIInChI=1S/C22H17F4N3O4/c1-22(32,10-30)20-28-17(19(33-20)13-6-5-12(23)7-16(13)26)11-8-27-21(31)29(9-11)18-14(24)3-2-4-15(18)25/h2-7,9,30,32H,8,10H2,1H3,(H,27,31)
InChIKeyCRSUJGHGIOUVIM-UHFFFAOYSA-N
XLogP3.67
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one (CID 67257104) is 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one is CC(O)(CO)c1nc(C2=CN(c3c(F)cccc3F)C(=O)NC2)c(-c2ccc(F)cc2F)o1.
What is the InChIKey of 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one?
The InChIKey is CRSUJGHGIOUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O4/c1-22(32,10-30)20-28-17(19(33-20)13-6-5-12(23)7-16(13)26)11-8-27-21(31)29(9-11)18-14(24)3-2-4-15(18)25/h2-7,9,30,32H,8,10H2,1H3,(H,27,31).
What are the key properties of 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one?
3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one has a molecular weight of 463.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-5-[5-(2,4-difluorophenyl)-2-(1,2-dihydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 67257104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).