1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one

C20H20FN3O2 — CID 134290493

IUPAC1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one
SMILESCCc1ccc(F)cc1Nc1nc(=O)c(OC)cn1Cc1ccccc1
InChIInChI=1S/C20H20FN3O2/c1-3-15-9-10-16(21)11-17(15)22-20-23-19(25)18(26-2)13-24(20)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,22,23,25)
InChIKeyADHCCVBYUXJQFH-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.75
Rot. Bonds6

About 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one

1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290493) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one
PubChem CID134290493
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one
SMILESCCc1ccc(F)cc1Nc1nc(=O)c(OC)cn1Cc1ccccc1
InChIInChI=1S/C20H20FN3O2/c1-3-15-9-10-16(21)11-17(15)22-20-23-19(25)18(26-2)13-24(20)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,22,23,25)
InChIKeyADHCCVBYUXJQFH-UHFFFAOYSA-N
XLogP3.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(4-Fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290241
2-(2,3-Dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290243
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
5-Fluoro-2-(5-fluoro-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290256
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one (CID 134290493) is 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one is CCc1ccc(F)cc1Nc1nc(=O)c(OC)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one?
The InChIKey is ADHCCVBYUXJQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-3-15-9-10-16(21)11-17(15)22-20-23-19(25)18(26-2)13-24(20)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,22,23,25).
What are the key properties of 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one?
1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one has a molecular weight of 353.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2-ethyl-5-fluoroanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).