2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one

C28H24F6N8O2 — CID 165400917

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one (PubChem CID 165400917) has the molecular formula C28H24F6N8O2 and a molecular weight of 618.54 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one
• PubChem CID: 165400917
• Molecular Formula: C28H24F6N8O2
• Molecular Weight: 618.54 g/mol
• Exact Mass: 618.19
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(=O)N2CC(F)(F)F
• InChI: InChI=1S/C28H24F6N8O2/c1-40-11-19(28(32,33)34)38-24(40)17-5-3-15(4-6-17)10-41-12-20(43)42(13-27(29,30)31)18-9-35-23(39-25(18)41)21-22(16-7-8-16)36-14-37-26(21)44-2/h3-6,9,11,14,16H,7-8,10,12-13H2,1-2H3
• InChIKey: VZHWOJUZMRLPQN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 102.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	5.15
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)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one (CID 165400917) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)CC(=O)N2CC(F)(F)F.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one?

The InChIKey is VZHWOJUZMRLPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N8O2/c1-40-11-19(28(32,33)34)38-24(40)17-5-3-15(4-6-17)10-41-12-20(43)42(13-27(29,30)31)18-9-35-23(39-25(18)41)21-22(16-7-8-16)36-14-37-26(21)44-2/h3-6,9,11,14,16H,7-8,10,12-13H2,1-2H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one has a molecular weight of 618.54 g/mol, XLogP of 5.15, 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)-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-(2,2,2-trifluoroethyl)-7H-pteridin-6-one is sourced from PubChem (CID 165400917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).