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

C22H23ClFN3O3 — CID 134290809

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)c(C)cc1C
InChIInChI=1S/C22H23ClFN3O3/c1-5-30-19-10-18(13(2)8-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-6-7-17(24)16(23)9-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyQQOWRHSFRSDDAQ-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.85
Rot. Bonds7

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290809) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290809
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)c(C)cc1C
InChIInChI=1S/C22H23ClFN3O3/c1-5-30-19-10-18(13(2)8-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-6-7-17(24)16(23)9-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyQQOWRHSFRSDDAQ-UHFFFAOYSA-N
XLogP4.85
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134291615
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134291033
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
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-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-fluoro-3,6-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134469251
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
CID 134290559
1-benzyl-5-ethoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290688
1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(difluoromethoxy)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290696

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one (CID 134290809) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one is CCOc1cc(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)c(C)cc1C.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is QQOWRHSFRSDDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-5-30-19-10-18(13(2)8-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-6-7-17(24)16(23)9-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 431.90 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).