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

C28H24F3N7O3 — CID 165400955

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

7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one (PubChem CID 165400955) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one.

Molecular Properties

• Compound Name: 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
• PubChem CID: 165400955
• Molecular Formula: C28H24F3N7O3
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.19
• IUPAC Name: 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)OC21CC1
• InChI: InChI=1S/C28H24F3N7O3/c1-37-13-19(28(29,30)31)35-23(37)17-5-3-15(4-6-17)12-38-24-18(27(9-10-27)41-26(38)39)11-32-22(36-24)20-21(16-7-8-16)33-14-34-25(20)40-2/h3-6,11,13-14,16H,7-10,12H2,1-2H3
• InChIKey: IDXDWFFUFAQSND-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 108.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one (CID 165400955) is 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one.

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

The canonical SMILES for 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)OC21CC1.

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

The InChIKey is IDXDWFFUFAQSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-37-13-19(28(29,30)31)35-23(37)17-5-3-15(4-6-17)12-38-24-18(27(9-10-27)41-26(38)39)11-32-22(36-24)20-21(16-7-8-16)33-14-34-25(20)40-2/h3-6,11,13-14,16H,7-10,12H2,1-2H3.

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

7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one has a molecular weight of 563.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1'-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]spiro[cyclopropane-1,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one is sourced from PubChem (CID 165400955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).