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

C22H23ClFN3O3 — CID 134290284

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

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290284) 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-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290284
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C22H23ClFN3O3/c1-5-30-19-9-13(2)18(8-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-6-7-17(24)16(23)10-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28)
InChIKeyRJLDORRMUJKSKK-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one (CID 134290284) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one is CCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)cc1C.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is RJLDORRMUJKSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-5-30-19-9-13(2)18(8-14(19)3)25-22-26-21(28)20(29-4)12-27(22)11-15-6-7-17(24)16(23)10-15/h6-10,12H,5,11H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-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-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).