7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one

C28H24F3N7O4 — CID 165400900

About 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one

7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one (PubChem CID 165400900) has the molecular formula C28H24F3N7O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one.

Molecular Properties

• Compound Name: 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
• PubChem CID: 165400900
• Molecular Formula: C28H24F3N7O4
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.18
• IUPAC Name: 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-n3nc(C(F)(F)F)cc3C)cc1)C(=O)OC21COC1
• InChI: InChI=1S/C28H24F3N7O4/c1-15-9-20(28(29,30)31)36-38(15)18-7-3-16(4-8-18)11-37-24-19(27(12-41-13-27)42-26(37)39)10-32-23(35-24)21-22(17-5-6-17)33-14-34-25(21)40-2/h3-4,7-10,14,17H,5-6,11-13H2,1-2H3
• InChIKey: AYNHTRVPCXJGGB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 117.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one?

The IUPAC name of 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one (CID 165400900) is 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one.

What is the SMILES notation for 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one?

The canonical SMILES for 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-n3nc(C(F)(F)F)cc3C)cc1)C(=O)OC21COC1.

What is the InChIKey of 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one?

The InChIKey is AYNHTRVPCXJGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O4/c1-15-9-20(28(29,30)31)36-38(15)18-7-3-16(4-8-18)11-37-24-19(27(12-41-13-27)42-26(37)39)10-32-23(35-24)21-22(17-5-6-17)33-14-34-25(21)40-2/h3-4,7-10,14,17H,5-6,11-13H2,1-2H3.

What are the key properties of 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one?

7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one has a molecular weight of 579.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one is sourced from PubChem (CID 165400900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).