methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate

C28H29F3N6O3 — CID 177005027

About methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate

methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate (PubChem CID 177005027) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate
• PubChem CID: 177005027
• Molecular Formula: C28H29F3N6O3
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.23
• IUPAC Name: methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate
• SMILES: C.COC(=O)C(c1ccc(-c2nc(C(F)(F)F)cn2C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1C
• InChI: InChI=1S/C27H25F3N6O3.CH4/c1-14-11-31-23(20-22(16-7-8-16)32-13-33-25(20)38-3)35-21(14)19(26(37)39-4)15-5-9-17(10-6-15)24-34-18(12-36(24)2)27(28,29)30;/h5-6,9-13,16,19H,7-8H2,1-4H3;1H4
• InChIKey: DZINIMMQVZRSAK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 104.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate?

The IUPAC name of methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate (CID 177005027) is methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate.

What is the SMILES notation for methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate?

The canonical SMILES for methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate is C.COC(=O)C(c1ccc(-c2nc(C(F)(F)F)cn2C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)ncc1C.

What is the InChIKey of methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate?

The InChIKey is DZINIMMQVZRSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3.CH4/c1-14-11-31-23(20-22(16-7-8-16)32-13-33-25(20)38-3)35-21(14)19(26(37)39-4)15-5-9-17(10-6-15)24-34-18(12-36(24)2)27(28,29)30;/h5-6,9-13,16,19H,7-8H2,1-4H3;1H4.

What are the key properties of methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate?

methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate has a molecular weight of 554.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methylpyrimidin-4-yl]-2-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]acetate is sourced from PubChem (CID 177005027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).