2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C21H22FN3O4 — CID 134290383

IUPAC2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H22FN3O4/c1-13-9-17(27-2)18(28-3)10-16(13)23-21-24-20(26)19(29-4)12-25(21)11-14-5-7-15(22)8-6-14/h5-10,12H,11H2,1-4H3,(H,23,24,26)
InChIKeyIPFYQAWSCUMOOI-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.51
Rot. Bonds7

About 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290383) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290383
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H22FN3O4/c1-13-9-17(27-2)18(28-3)10-16(13)23-21-24-20(26)19(29-4)12-25(21)11-14-5-7-15(22)8-6-14/h5-10,12H,11H2,1-4H3,(H,23,24,26)
InChIKeyIPFYQAWSCUMOOI-UHFFFAOYSA-N
XLogP3.51
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.51
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
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3194871
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194885
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194888
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
1-[(3,4-Difluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-methoxypyrimidin-4-one
CID 134290242
2-[(3,5-Difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one
CID 134290245

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290383) is 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is IPFYQAWSCUMOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-13-9-17(27-2)18(28-3)10-16(13)23-21-24-20(26)19(29-4)12-25(21)11-14-5-7-15(22)8-6-14/h5-10,12H,11H2,1-4H3,(H,23,24,26).
What are the key properties of 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 399.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-methylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).