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

C23H25F2N3O3 — CID 160805430

IUPAC1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)c(C)c(F)c2)cc1C
InChIInChI=1S/C23H25F2N3O3/c1-6-31-20-8-13(2)19(7-14(20)3)26-23-27-22(29)21(30-5)12-28(23)11-16-9-17(24)15(4)18(25)10-16/h7-10,12H,6,11H2,1-5H3,(H,26,27,29)
InChIKeyCCXHRJUCFUPEON-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.65
Rot. Bonds7

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

1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 160805430) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
PubChem CID160805430
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)c(C)c(F)c2)cc1C
InChIInChI=1S/C23H25F2N3O3/c1-6-31-20-8-13(2)19(7-14(20)3)26-23-27-22(29)21(30-5)12-28(23)11-16-9-17(24)15(4)18(25)10-16/h7-10,12H,6,11H2,1-5H3,(H,26,27,29)
InChIKeyCCXHRJUCFUPEON-UHFFFAOYSA-N
XLogP4.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134291615
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-benzyl-5-ethoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290688
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
2-(4-fluoro-2,5-dimethylanilino)-5-methoxy-1-(pyridin-2-ylmethyl)pyrimidin-4-one
CID 145174002
1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one
CID 134290887
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464281

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one (CID 160805430) is 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one is CCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)c(C)c(F)c2)cc1C.
What is the InChIKey of 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is CCXHRJUCFUPEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-6-31-20-8-13(2)19(7-14(20)3)26-23-27-22(29)21(30-5)12-28(23)11-16-9-17(24)15(4)18(25)10-16/h7-10,12H,6,11H2,1-5H3,(H,26,27,29).
What are the key properties of 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 429.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 160805430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).