3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one

C31H28F4N4O6 — CID 67279013

About 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one

3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one (PubChem CID 67279013) has the molecular formula C31H28F4N4O6 and a molecular weight of 628.58 g/mol. Its IUPAC name is 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one.

Molecular Properties

• Compound Name: 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
• PubChem CID: 67279013
• Molecular Formula: C31H28F4N4O6
• Molecular Weight: 628.58 g/mol
• Exact Mass: 628.19
• IUPAC Name: 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
• SMILES: CC(C)(C)Oc1ncc(-c2coc3cc(OCc4noc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)c(OC(C)(C)C)n1
• InChI: InChI=1S/C31H28F4N4O6/c1-29(2,3)43-27-21(13-36-28(38-27)44-30(4,5)6)22-14-42-23-12-19(7-8-20(23)25(22)40)41-15-24-37-26(45-39-24)16-9-17(31(33,34)35)11-18(32)10-16/h7-14H,15H2,1-6H3
• InChIKey: KAHNJRAGQDDUMW-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 122.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.58
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one?

The IUPAC name of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one (CID 67279013) is 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one.

What is the SMILES notation for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one?

The canonical SMILES for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one is CC(C)(C)Oc1ncc(-c2coc3cc(OCc4noc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)c(OC(C)(C)C)n1.

What is the InChIKey of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one?

The InChIKey is KAHNJRAGQDDUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O6/c1-29(2,3)43-27-21(13-36-28(38-27)44-30(4,5)6)22-14-42-23-12-19(7-8-20(23)25(22)40)41-15-24-37-26(45-39-24)16-9-17(31(33,34)35)11-18(32)10-16/h7-14H,15H2,1-6H3.

What are the key properties of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one?

3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one has a molecular weight of 628.58 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one is sourced from PubChem (CID 67279013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).