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

C21H22FN3O3 — CID 134290281

IUPAC2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1cc(OC)ccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3/c1-4-15-11-17(27-2)9-10-18(15)23-21-24-20(26)19(28-3)13-25(21)12-14-5-7-16(22)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,23,24,26)
InChIKeyNEHQKMGLFZAJCC-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.75
Rot. Bonds7

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

2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290281) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290281
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1cc(OC)ccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3/c1-4-15-11-17(27-2)9-10-18(15)23-21-24-20(26)19(28-3)13-25(21)12-14-5-7-16(22)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,23,24,26)
InChIKeyNEHQKMGLFZAJCC-UHFFFAOYSA-N
XLogP3.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290281) is 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is CCc1cc(OC)ccc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is NEHQKMGLFZAJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-4-15-11-17(27-2)9-10-18(15)23-21-24-20(26)19(28-3)13-25(21)12-14-5-7-16(22)8-6-14/h5-11,13H,4,12H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 383.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).