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

C22H23F2N3O3 — CID 134291615

IUPAC1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c(C)cc1C
InChIInChI=1S/C22H23F2N3O3/c1-5-30-19-10-18(13(2)6-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-7-16(23)9-17(24)8-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyUOIBVVMGZMBAIX-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.34
Rot. Bonds7

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

1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134291615) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
PubChem CID134291615
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c(C)cc1C
InChIInChI=1S/C22H23F2N3O3/c1-5-30-19-10-18(13(2)6-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-7-16(23)9-17(24)8-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyUOIBVVMGZMBAIX-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]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 160805430
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(difluoromethoxy)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290696
1-benzyl-5-ethoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290688
5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 134464286
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one
CID 134290941
N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide
CID 134290918
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
CID 134290902
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 145174010

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one (CID 134291615) is 1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one is CCOc1cc(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c(C)cc1C.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is UOIBVVMGZMBAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-5-30-19-10-18(13(2)6-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-7-16(23)9-17(24)8-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-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-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134291615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).