[(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol

C27H29FN4O3 — CID 59528000

About [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol

[(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol (PubChem CID 59528000) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol.

Molecular Properties

• Compound Name: [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol
• PubChem CID: 59528000
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol
• SMILES: COc1cc(/C=C2\CCON3C2=NC(CO)CC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H29FN4O3/c1-18-15-31(17-29-18)24-9-4-19(13-25(24)34-3)12-20-10-11-35-32-26(20)30-23(16-33)14-27(32,2)21-5-7-22(28)8-6-21/h4-9,12-13,15,17,23,33H,10-11,14,16H2,1-3H3/b20-12+
• InChIKey: GSSBBAVENMVHBQ-UDWIEESQSA-N
• XLogP: 4.43
• TPSA: 72.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol?

The IUPAC name of [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol (CID 59528000) is [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol.

What is the SMILES notation for [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol?

The canonical SMILES for [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol is COc1cc(/C=C2\CCON3C2=NC(CO)CC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol?

The InChIKey is GSSBBAVENMVHBQ-UDWIEESQSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-15-31(17-29-18)24-9-4-19(13-25(24)34-3)12-20-10-11-35-32-26(20)30-23(16-33)14-27(32,2)21-5-7-22(28)8-6-21/h4-9,12-13,15,17,23,33H,10-11,14,16H2,1-3H3/b20-12+.

What are the key properties of [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol?

[(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol has a molecular weight of 476.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-2,3,7,8-tetrahydropyrimido[1,2-b]oxazin-2-yl]methanol is sourced from PubChem (CID 59528000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).