[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 74395209

IUPAC[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
SMILESCOc1cc(C=C2CCON3C2=NC(CO)CC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=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
InChIKeyGSSBBAVENMVHBQ-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.43
Rot. Bonds5

About [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

[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 74395209) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is [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[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 CID74395209
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name[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
SMILESCOc1cc(C=C2CCON3C2=NC(CO)CC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=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
InChIKeyGSSBBAVENMVHBQ-UHFFFAOYSA-N
XLogP4.43
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

E-2012
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2-[4-(4-Fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]propane-1,3-diol
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1-((1,2-diphenyl-1H-imidazol-4-yl)methyl)-4-(2-methoxyphenyl)piperazine
CID 10025385
4-[4-(4-Fluoro-phenyl)-5-(2-phenoxy-pyrimidin-4-yl)-imidazol-1-yl]-cyclohexanol
CID 15872393
(2Z)-4-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 16070045
(3Z,6R,9aS)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
CID 16738888
(2Z)-4-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 16738956
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine
CID 24852452
(8'E)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 25143875
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 25144288
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 25145553
[(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 25145846

Frequently Asked Questions

What is the IUPAC name of [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 [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 74395209) is [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 [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 [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=C2CCON3C2=NC(CO)CC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [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?
[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 [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 74395209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).