2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one

C28H28F3N7O2 — CID 172585586

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one (PubChem CID 172585586) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one
• PubChem CID: 172585586
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc(C)c(=O)n1Cc1ccc(-c2nc(C(F)(F)F)cn2C2CN(C)C2)cc1
• InChI: InChI=1S/C28H28F3N7O2/c1-16-10-32-25(22-23(18-8-9-18)33-15-34-26(22)40-3)38(27(16)39)11-17-4-6-19(7-5-17)24-35-21(28(29,30)31)14-37(24)20-12-36(2)13-20/h4-7,10,14-15,18,20H,8-9,11-13H2,1-3H3
• InChIKey: JAFMKGMHIVURLL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 90.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one (CID 172585586) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one is COc1ncnc(C2CC2)c1-c1ncc(C)c(=O)n1Cc1ccc(-c2nc(C(F)(F)F)cn2C2CN(C)C2)cc1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one?

The InChIKey is JAFMKGMHIVURLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-16-10-32-25(22-23(18-8-9-18)33-15-34-26(22)40-3)38(27(16)39)11-17-4-6-19(7-5-17)24-35-21(28(29,30)31)14-37(24)20-12-36(2)13-20/h4-7,10,14-15,18,20H,8-9,11-13H2,1-3H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 551.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-3-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 172585586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).