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

C22H23F2N3O3 — CID 134290360

IUPAC1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C22H23F2N3O3/c1-5-30-19-9-13(2)18(8-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-6-7-16(23)17(24)10-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyQGRORMNHXUSDKX-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.34
Rot. Bonds7

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

1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290360) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290360
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C22H23F2N3O3/c1-5-30-19-9-13(2)18(8-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-6-7-16(23)17(24)10-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyQGRORMNHXUSDKX-UHFFFAOYSA-N
XLogP4.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[4-(Difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290257
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-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
CID 134290318
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
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 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one (CID 134290360) is 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one is CCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(F)c2)cc1C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is QGRORMNHXUSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-5-30-19-9-13(2)18(8-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-6-7-16(23)17(24)10-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 415.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).