2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one

C21H19F4N3O3 — CID 134290257

IUPAC2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C21H19F4N3O3/c1-11-5-17(31-20(24)25)12(2)4-16(11)26-21-27-19(29)18(30-3)10-28(21)9-13-6-14(22)8-15(23)7-13/h4-8,10,20H,9H2,1-3H3,(H,26,27,29)
InChIKeyDHTJVYBMQBABSP-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.54
Rot. Bonds7

About 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290257) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290257
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C21H19F4N3O3/c1-11-5-17(31-20(24)25)12(2)4-16(11)26-21-27-19(29)18(30-3)10-28(21)9-13-6-14(22)8-15(23)7-13/h4-8,10,20H,9H2,1-3H3,(H,26,27,29)
InChIKeyDHTJVYBMQBABSP-UHFFFAOYSA-N
XLogP4.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one with MolForge

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Related Compounds

1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290227
1-[(3,4-Difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
CID 134290242
1-Benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290280
2-(2-Ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290281
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290284
1-[(3-Chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290327
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290348
1-[(3-Chloro-5-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290354
2-(2-Ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290359
1-[(3,4-Difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290360
2-(3-Chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134290361
2-[4-(Difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290257) is 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O.
What is the InChIKey of 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is DHTJVYBMQBABSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-11-5-17(31-20(24)25)12(2)4-16(11)26-21-27-19(29)18(30-3)10-28(21)9-13-6-14(22)8-15(23)7-13/h4-8,10,20H,9H2,1-3H3,(H,26,27,29).
What are the key properties of 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 437.39 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).