5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C23H19F3N4O2 — CID 134291672

IUPAC5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O
InChIInChI=1S/C23H19F3N4O2/c1-14-5-6-16(29-7-3-4-8-29)11-19(14)27-23-28-22(31)20(32-2)13-30(23)12-15-9-17(24)21(26)18(25)10-15/h3-11,13H,12H2,1-2H3,(H,27,28,31)
InChIKeyICWFYEFZSPJIFO-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.56
Rot. Bonds6

About 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291672) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291672
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O
InChIInChI=1S/C23H19F3N4O2/c1-14-5-6-16(29-7-3-4-8-29)11-19(14)27-23-28-22(31)20(32-2)13-30(23)12-15-9-17(24)21(26)18(25)10-15/h3-11,13H,12H2,1-2H3,(H,27,28,31)
InChIKeyICWFYEFZSPJIFO-UHFFFAOYSA-N
XLogP4.56
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290547
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one
CID 134290598
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
CID 134290670
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)pyrimidin-4-one
CID 134290677
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290734
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
CID 134290872
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
CID 134290891
1-[(3,4-Difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one
CID 134290921
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one
CID 134291005
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134291010
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one
CID 134291053

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291672) is 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(-n3cccc3)ccc2C)nc1=O.
What is the InChIKey of 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is ICWFYEFZSPJIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-14-5-6-16(29-7-3-4-8-29)11-19(14)27-23-28-22(31)20(32-2)13-30(23)12-15-9-17(24)21(26)18(25)10-15/h3-11,13H,12H2,1-2H3,(H,27,28,31).
What are the key properties of 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 440.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-methyl-5-pyrrol-1-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).