2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C27H27F3N8O2 — CID 168841783

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 168841783) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• PubChem CID: 168841783
• Molecular Formula: C27H27F3N8O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.22
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• SMILES: CCn1cc(C(F)(F)F)nc1-c1ccc([C@H](C)N2C(=O)CCn3nc(-c4c(OC)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C27H27F3N8O2/c1-4-36-13-19(27(28,29)30)33-24(36)18-9-5-16(6-10-18)15(2)38-20(39)11-12-37-26(38)34-23(35-37)21-22(17-7-8-17)31-14-32-25(21)40-3/h5-6,9-10,13-15,17H,4,7-8,11-12H2,1-3H3/t15-/m0/s1
• InChIKey: DOIQPUSKXRYSTN-HNNXBMFYSA-N
• XLogP: 5.02
• TPSA: 103.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.02
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)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 168841783) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCn1cc(C(F)(F)F)nc1-c1ccc([C@H](C)N2C(=O)CCn3nc(-c4c(OC)ncnc4C4CC4)nc32)cc1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The InChIKey is DOIQPUSKXRYSTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-4-36-13-19(27(28,29)30)33-24(36)18-9-5-16(6-10-18)15(2)38-20(39)11-12-37-26(38)34-23(35-37)21-22(17-7-8-17)31-14-32-25(21)40-3/h5-6,9-10,13-15,17H,4,7-8,11-12H2,1-3H3/t15-/m0/s1.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 552.56 g/mol, XLogP of 5.02, 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)-4-[(1S)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 168841783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).