[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate

C22H19F2N3O5 — CID 55372418

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCCn1c(=O)c(C(=O)COC(=O)c2ccc(F)cc2F)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H19F2N3O5/c1-2-26-20(29)18(19(25)27(22(26)31)11-13-6-4-3-5-7-13)17(28)12-32-21(30)15-9-8-14(23)10-16(15)24/h3-10H,2,11-12,25H2,1H3
InChIKeyXOXLXLBXTAMLHD-UHFFFAOYSA-N
MW443.41 g/mol
LogP1.98
Rot. Bonds7

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 55372418) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID55372418
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCCn1c(=O)c(C(=O)COC(=O)c2ccc(F)cc2F)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H19F2N3O5/c1-2-26-20(29)18(19(25)27(22(26)31)11-13-6-4-3-5-7-13)17(28)12-32-21(30)15-9-8-14(23)10-16(15)24/h3-10H,2,11-12,25H2,1H3
InChIKeyXOXLXLBXTAMLHD-UHFFFAOYSA-N
XLogP1.98
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate with MolForge

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Related Compounds

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374686
6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 55838723
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 55373798
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 55373950
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
CID 55380062
6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 24583415
6-amino-1-benzyl-3-ethyl-5-[2-[1-(2-fluorophenyl)ethylamino]acetyl]pyrimidine-2,4-dione
CID 18086102
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55374056
(2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide
CID 169167916
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 46790589
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate (CID 55372418) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate is CCn1c(=O)c(C(=O)COC(=O)c2ccc(F)cc2F)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is XOXLXLBXTAMLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-2-26-20(29)18(19(25)27(22(26)31)11-13-6-4-3-5-7-13)17(28)12-32-21(30)15-9-8-14(23)10-16(15)24/h3-10H,2,11-12,25H2,1H3.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 443.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 55372418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).