2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine

C27H26F3N7O2 — CID 165401014

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine (PubChem CID 165401014) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
• PubChem CID: 165401014
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(C)CO2
• InChI: InChI=1S/C27H26F3N7O2/c1-15-13-39-19-10-31-23(21-22(17-8-9-17)32-14-33-26(21)38-3)35-25(19)37(15)11-16-4-6-18(7-5-16)24-34-20(12-36(24)2)27(28,29)30/h4-7,10,12,14-15,17H,8-9,11,13H2,1-3H3
• InChIKey: PUMKNXIHVBZFGJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 91.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	5.03
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)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine (CID 165401014) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine.

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

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(C)CO2.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine?

The InChIKey is PUMKNXIHVBZFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-15-13-39-19-10-31-23(21-22(17-8-9-17)32-14-33-26(21)38-3)35-25(19)37(15)11-16-4-6-18(7-5-16)24-34-20(12-36(24)2)27(28,29)30/h4-7,10,12,14-15,17H,8-9,11,13H2,1-3H3.

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine has a molecular weight of 537.55 g/mol, XLogP of 5.03, 6 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)-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine is sourced from PubChem (CID 165401014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).