(2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine

C26H30FN5O — CID 25185044

IUPAC(2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine
SMILESCCN1CC[C@@H](c2ccc(F)cc2)N2C/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)NC12
InChIInChI=1S/C26H30FN5O/c1-4-30-12-11-23(20-6-8-21(27)9-7-20)32-16-22(29-26(30)32)13-19-5-10-24(25(14-19)33-3)31-15-18(2)28-17-31/h5-10,13-15,17,23,26,29H,4,11-12,16H2,1-3H3/b22-13-/t23-,26?/m0/s1
InChIKeyGZECHTSWTUPXBO-JWAAFFHSSA-N
MW447.56 g/mol
LogP4.33
Rot. Bonds5

About (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine

(2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine (PubChem CID 25185044) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name(2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine
PubChem CID25185044
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name(2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine
SMILESCCN1CC[C@@H](c2ccc(F)cc2)N2C/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)NC12
InChIInChI=1S/C26H30FN5O/c1-4-30-12-11-23(20-6-8-21(27)9-7-20)32-16-22(29-26(30)32)13-19-5-10-24(25(14-19)33-3)31-15-18(2)28-17-31/h5-10,13-15,17,23,26,29H,4,11-12,16H2,1-3H3/b22-13-/t23-,26?/m0/s1
InChIKeyGZECHTSWTUPXBO-JWAAFFHSSA-N
XLogP4.33
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2Z,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-one
CID 70265777
1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7-tetrahydroindolizin-5-one
CID 66961089
(4E,7aR)-11-(4-fluorophenyl)-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,7a,8,9,10,11-octahydro-1H-pyrido[1,2-c][1,3]oxazonine
CID 143467364
(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7,8,9a-hexahydro-1H-pyrido[2,1-c][1,2,4]oxadiazine
CID 70225320
(5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7-tetrahydroindolizin-3-one
CID 67461409
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
ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one
CID 143760379
(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
(5R)-5-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299690
(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
(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
(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-2-phenylpiperidine
CID 141128948

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine?
The IUPAC name of (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine (CID 25185044) is (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine.
What is the SMILES notation for (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine?
The canonical SMILES for (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine is CCN1CC[C@@H](c2ccc(F)cc2)N2C/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)NC12.
What is the InChIKey of (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine?
The InChIKey is GZECHTSWTUPXBO-JWAAFFHSSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-4-30-12-11-23(20-6-8-21(27)9-7-20)32-16-22(29-26(30)32)13-19-5-10-24(25(14-19)33-3)31-15-18(2)28-17-31/h5-10,13-15,17,23,26,29H,4,11-12,16H2,1-3H3/b22-13-/t23-,26?/m0/s1.
What are the key properties of (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine?
(2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine has a molecular weight of 447.56 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-8-ethyl-5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,5,6,7,8a-hexahydroimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 25185044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).