4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one

C27H25FN4O3 — CID 74394756

IUPAC4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one
SMILESCOc1cc(C=C2CCCn3c2nc(=O)c(CO)c3-c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25FN4O3/c1-17-14-31(16-29-17)23-10-5-18(13-24(23)35-2)12-20-4-3-11-32-25(19-6-8-21(28)9-7-19)22(15-33)27(34)30-26(20)32/h5-10,12-14,16,33H,3-4,11,15H2,1-2H3
InChIKeyAYXDFVIFACTVID-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.38
Rot. Bonds5

About 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one

4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one (PubChem CID 74394756) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one
PubChem CID74394756
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one
SMILESCOc1cc(C=C2CCCn3c2nc(=O)c(CO)c3-c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25FN4O3/c1-17-14-31(16-29-17)23-10-5-18(13-24(23)35-2)12-20-4-3-11-32-25(19-6-8-21(28)9-7-19)22(15-33)27(34)30-26(20)32/h5-10,12-14,16,33H,3-4,11,15H2,1-2H3
InChIKeyAYXDFVIFACTVID-UHFFFAOYSA-N
XLogP4.38
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66960259
1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961743
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961778
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one
CID 77334681
(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311
1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 90766836
(3E)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170999

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one (CID 74394756) is 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one is COc1cc(C=C2CCCn3c2nc(=O)c(CO)c3-c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one?
The InChIKey is AYXDFVIFACTVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-17-14-31(16-29-17)23-10-5-18(13-24(23)35-2)12-20-4-3-11-32-25(19-6-8-21(28)9-7-19)22(15-33)27(34)30-26(20)32/h5-10,12-14,16,33H,3-4,11,15H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one?
4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one has a molecular weight of 472.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 74394756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).