1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one

C21H21F2N3O3 — CID 134290348

IUPAC1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C21H21F2N3O3/c1-12-6-18(28-3)13(2)5-17(12)24-21-25-20(27)19(29-4)11-26(21)10-14-7-15(22)9-16(23)8-14/h5-9,11H,10H2,1-4H3,(H,24,25,27)
InChIKeyJIXLDQIGIZZJND-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.95
Rot. Bonds6

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

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one (PubChem CID 134290348) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
PubChem CID134290348
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C21H21F2N3O3/c1-12-6-18(28-3)13(2)5-17(12)24-21-25-20(27)19(29-4)11-26(21)10-14-7-15(22)9-16(23)8-14/h5-9,11H,10H2,1-4H3,(H,24,25,27)
InChIKeyJIXLDQIGIZZJND-UHFFFAOYSA-N
XLogP3.95
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.95
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-Chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290327
1-[(3-Chloro-5-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290354
2-(2-Ethyl-5-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290355
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one (CID 134290348) is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one?
The InChIKey is JIXLDQIGIZZJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-12-6-18(28-3)13(2)5-17(12)24-21-25-20(27)19(29-4)11-26(21)10-14-7-15(22)9-16(23)8-14/h5-9,11H,10H2,1-4H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one has a molecular weight of 401.41 g/mol, XLogP of 3.95, 6 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]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).