2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one

C29H27F3N8O3 — CID 171056974

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 171056974) has the molecular formula C29H27F3N8O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one
• PubChem CID: 171056974
• Molecular Formula: C29H27F3N8O3
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.22
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CN(C)C3)cc1)C(=O)CO2
• InChI: InChI=1S/C29H27F3N8O3/c1-38-11-19(12-38)39-13-21(29(30,31)32)36-26(39)18-5-3-16(4-6-18)10-40-22(41)14-43-20-9-33-25(37-27(20)40)23-24(17-7-8-17)34-15-35-28(23)42-2/h3-6,9,13,15,17,19H,7-8,10-12,14H2,1-2H3
• InChIKey: IFKLTTVQACPYKY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 111.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one (CID 171056974) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CN(C)C3)cc1)C(=O)CO2.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one?

The InChIKey is IFKLTTVQACPYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O3/c1-38-11-19(12-38)39-13-21(29(30,31)32)36-26(39)18-5-3-16(4-6-18)10-40-22(41)14-43-20-9-33-25(37-27(20)40)23-24(17-7-8-17)34-15-35-28(23)42-2/h3-6,9,13,15,17,19H,7-8,10-12,14H2,1-2H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 592.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 171056974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).