1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one

C22H23F2N3O4 — CID 134290242

IUPAC1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
SMILESCCc1cc(OC)c(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N3O4/c1-5-14-9-18(29-2)19(30-3)10-17(14)25-22-26-21(28)20(31-4)12-27(22)11-13-6-7-15(23)16(24)8-13/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyCMYLPHAQBAVZOF-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.90
Rot. Bonds8

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

1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290242) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
PubChem CID134290242
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
SMILESCCc1cc(OC)c(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N3O4/c1-5-14-9-18(29-2)19(30-3)10-17(14)25-22-26-21(28)20(31-4)12-27(22)11-13-6-7-15(23)16(24)8-13/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyCMYLPHAQBAVZOF-UHFFFAOYSA-N
XLogP3.90
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(4,5-dimethoxy-2-methylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377867
3-(4,5-Dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290170
5-(Methoxymethyl)-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290176
1-Benzyl-2-(4,5-dimethoxy-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290194
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290227
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290238
5-Fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290240
2-[(3,5-Difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one
CID 134290245
3-(4,5-Dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290255
2-[4-(Difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290257
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-Benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290280

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one (CID 134290242) is 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one is CCc1cc(OC)c(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one?
The InChIKey is CMYLPHAQBAVZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-5-14-9-18(29-2)19(30-3)10-17(14)25-22-26-21(28)20(31-4)12-27(22)11-13-6-7-15(23)16(24)8-13/h6-10,12H,5,11H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one has a molecular weight of 431.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).