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

C27H28FN5O3 — CID 59528014

IUPAC(9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one
SMILESCOc1cc(/C=C2\CN(C)C(=O)N3C2=NCCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN5O3/c1-18-14-32(17-30-18)23-9-4-19(13-24(23)36-3)12-20-15-31(2)26(35)33-25(20)29-11-10-27(33,16-34)21-5-7-22(28)8-6-21/h4-9,12-14,17,34H,10-11,15-16H2,1-3H3/b20-12+
InChIKeyCLDMMZRBCNOGNS-UDWIEESQSA-N
MW489.55 g/mol
LogP3.77
Rot. Bonds5

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

(9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one (PubChem CID 59528014) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one.

Molecular Properties

Compound Name(9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one
PubChem CID59528014
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name(9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one
SMILESCOc1cc(/C=C2\CN(C)C(=O)N3C2=NCCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN5O3/c1-18-14-32(17-30-18)23-9-4-19(13-24(23)36-3)12-20-15-31(2)26(35)33-25(20)29-11-10-27(33,16-34)21-5-7-22(28)8-6-21/h4-9,12-14,17,34H,10-11,15-16H2,1-3H3/b20-12+
InChIKeyCLDMMZRBCNOGNS-UDWIEESQSA-N
XLogP3.77
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2Z)-5-(4-fluorophenyl)-5-(hydroxymethyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-8-propyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one
CID 25188361
4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-pyrimido[2,1-c][1,4]oxazin-2-one
CID 74394683
5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5-dimethyl-6,7-dihydroimidazo[1,2-a]pyrimidin-3-one
CID 74402717
5-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-methyl-6,7-dihydro-1H-imidazo[1,2-a]pyrimidin-3-one
CID 74402818
(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311
[6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75145981
(9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
CID 70291712
[4'-(4-fluorophenyl)-2-methoxy-9'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxospiro[1,2λ5-oxaphosphinane-5,7'-3,6-dihydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazine]-4'-yl]methanol
CID 123706826
[(8E)-3-(2,5-difluorophenyl)-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 46200043
1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7-tetrahydroindolizin-5-one
CID 66961089
1-[(3S,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]ethanone
CID 56946206
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

Frequently Asked Questions

What is the IUPAC name of (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one?
The IUPAC name of (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one (CID 59528014) is (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one.
What is the SMILES notation for (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one?
The canonical SMILES for (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one is COc1cc(/C=C2\CN(C)C(=O)N3C2=NCCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one?
The InChIKey is CLDMMZRBCNOGNS-UDWIEESQSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-18-14-32(17-30-18)23-9-4-19(13-24(23)36-3)12-20-15-31(2)26(35)33-25(20)29-11-10-27(33,16-34)21-5-7-22(28)8-6-21/h4-9,12-14,17,34H,10-11,15-16H2,1-3H3/b20-12+.
What are the key properties of (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one?
(9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one has a molecular weight of 489.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-3,8-dihydro-2H-pyrimido[1,6-a]pyrimidin-6-one is sourced from PubChem (CID 59528014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).