5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one

C24H22F3N7O — CID 66581272

IUPAC5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one
SMILESC=C(Nc1ncc(-c2ccc(CNCc3nccn3C)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C24H22F3N7O/c1-14(31-21-10-19(26)18(25)9-20(21)27)32-24-30-12-17(23(35)33-24)16-5-3-15(4-6-16)11-28-13-22-29-7-8-34(22)2/h3-10,12,28,31H,1,11,13H2,2H3,(H2,30,32,33,35)
InChIKeyFZNCEJKTGZDFEM-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.87
Rot. Bonds9

About 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one

5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one (PubChem CID 66581272) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one
PubChem CID66581272
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one
SMILESC=C(Nc1ncc(-c2ccc(CNCc3nccn3C)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C24H22F3N7O/c1-14(31-21-10-19(26)18(25)9-20(21)27)32-24-30-12-17(23(35)33-24)16-5-3-15(4-6-16)11-28-13-22-29-7-8-34(22)2/h3-10,12,28,31H,1,11,13H2,2H3,(H2,30,32,33,35)
InChIKeyFZNCEJKTGZDFEM-UHFFFAOYSA-N
XLogP3.87
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591484
1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 118591503
N-[(1-methylimidazol-2-yl)methyl]-1-(2,4,5-trifluorophenyl)methanamine
CID 113263576
1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
CID 118591706
N-[[3-[3-fluoro-4-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404201
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea
CID 66582229
4-[[4-[6-oxo-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-1H-pyrimidin-5-yl]phenyl]methylamino]butanoic acid
CID 66581679
1-(4-bromo-3-methylphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 66472439
2-(1-methylimidazol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110474600
5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63235961
N-(2,6-difluorophenyl)-2-[(1-methylimidazol-2-yl)methylamino]acetamide
CID 63295828
1-[5-(4-fluorophenyl)furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63001539

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one (CID 66581272) is 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one is C=C(Nc1ncc(-c2ccc(CNCc3nccn3C)cc2)c(=O)[nH]1)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one?
The InChIKey is FZNCEJKTGZDFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-14(31-21-10-19(26)18(25)9-20(21)27)32-24-30-12-17(23(35)33-24)16-5-3-15(4-6-16)11-28-13-22-29-7-8-34(22)2/h3-10,12,28,31H,1,11,13H2,2H3,(H2,30,32,33,35).
What are the key properties of 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one?
5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one has a molecular weight of 481.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]-2-[1-(2,4,5-trifluoroanilino)ethenylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 66581272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).