2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C22H24FN3O4 — CID 134290359

IUPAC2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1cc(OC)c(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4/c1-5-15-10-18(28-2)19(29-3)11-17(15)24-22-25-21(27)20(30-4)13-26(22)12-14-6-8-16(23)9-7-14/h6-11,13H,5,12H2,1-4H3,(H,24,25,27)
InChIKeyNGSMNVIVVXGXSK-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.76
Rot. Bonds8

About 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290359) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290359
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1cc(OC)c(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4/c1-5-15-10-18(28-2)19(29-3)11-17(15)24-22-25-21(27)20(30-4)13-26(22)12-14-6-8-16(23)9-7-14/h6-11,13H,5,12H2,1-4H3,(H,24,25,27)
InChIKeyNGSMNVIVVXGXSK-UHFFFAOYSA-N
XLogP3.76
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290359) is 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is CCc1cc(OC)c(OC)cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is NGSMNVIVVXGXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-5-15-10-18(28-2)19(29-3)11-17(15)24-22-25-21(27)20(30-4)13-26(22)12-14-6-8-16(23)9-7-14/h6-11,13H,5,12H2,1-4H3,(H,24,25,27).
What are the key properties of 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 413.45 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4,5-dimethoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).