(9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one

C27H25FN4O4 — CID 25141881

About (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one

(9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one (PubChem CID 25141881) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one.

Molecular Properties

• Compound Name: (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one
• PubChem CID: 25141881
• Molecular Formula: C27H25FN4O4
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.19
• IUPAC Name: (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one
• SMILES: COc1cc(/C=C2/OC(C)Cn3c2nc(=O)c(CO)c3-c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H25FN4O4/c1-16-12-31(15-29-16)22-9-4-18(10-23(22)35-3)11-24-26-30-27(34)21(14-33)25(32(26)13-17(2)36-24)19-5-7-20(28)8-6-19/h4-12,15,17,33H,13-14H2,1-3H3/b24-11+
• InChIKey: SKVJTOAFFTUWCQ-BHGWPJFGSA-N
• XLogP: 3.96
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one?

The IUPAC name of (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one (CID 25141881) is (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one.

What is the SMILES notation for (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one?

The canonical SMILES for (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one is COc1cc(/C=C2/OC(C)Cn3c2nc(=O)c(CO)c3-c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one?

The InChIKey is SKVJTOAFFTUWCQ-BHGWPJFGSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-16-12-31(15-29-16)22-9-4-18(10-23(22)35-3)11-24-26-30-27(34)21(14-33)25(32(26)13-17(2)36-24)19-5-7-20(28)8-6-19/h4-12,15,17,33H,13-14H2,1-3H3/b24-11+.

What are the key properties of (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one?

(9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one has a molecular weight of 488.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-2-one is sourced from PubChem (CID 25141881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).