4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine

C25H25FN4O2 — CID 74395127

IUPAC4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine
SMILESCOc1cc(C=C2CCON3C2=NCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O2/c1-17-15-29(16-28-17)23-8-3-18(14-24(23)31-2)13-20-10-12-32-30-22(9-11-27-25(20)30)19-4-6-21(26)7-5-19/h3-8,13-16,22H,9-12H2,1-2H3
InChIKeyLELUOXGHDKSWMA-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.89
Rot. Bonds4

About 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine

4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine (PubChem CID 74395127) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine
PubChem CID74395127
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine
SMILESCOc1cc(C=C2CCON3C2=NCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O2/c1-17-15-29(16-28-17)23-8-3-18(14-24(23)31-2)13-20-10-12-32-30-22(9-11-27-25(20)30)19-4-6-21(26)7-5-19/h3-8,13-16,22H,9-12H2,1-2H3
InChIKeyLELUOXGHDKSWMA-UHFFFAOYSA-N
XLogP4.89
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46214506
(3R,10E)-3-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46216528
(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
CID 24781613
6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,2-trimethyl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 74402066
(5R,10E)-5-(3-chloro-5-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46215326
(5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one
CID 67461409
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
CID 67678724
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]
CID 42610466
(3R,10E)-3-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine;ethane
CID 143996286
(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46204275
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67678911
(1R,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one;(1S,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 159867183

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine?
The IUPAC name of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine (CID 74395127) is 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine.
What is the SMILES notation for 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine?
The canonical SMILES for 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine is COc1cc(C=C2CCON3C2=NCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine?
The InChIKey is LELUOXGHDKSWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-17-15-29(16-28-17)23-8-3-18(14-24(23)31-2)13-20-10-12-32-30-22(9-11-27-25(20)30)19-4-6-21(26)7-5-19/h3-8,13-16,22H,9-12H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine?
4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine has a molecular weight of 432.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-pyrimido[1,2-b]oxazine is sourced from PubChem (CID 74395127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).