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

C18H19F2N3O5 — CID 2096247

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2c(F)cccc2F)c(=O)n(C)c1=O
InChIInChI=1S/C18H19F2N3O5/c1-9(2)7-23-15(21)14(16(25)22(3)18(23)27)12(24)8-28-17(26)13-10(19)5-4-6-11(13)20/h4-6,9H,7-8,21H2,1-3H3
InChIKeyWCIIXENWHUCIPH-UHFFFAOYSA-N
MW395.36 g/mol
LogP1.10
Rot. Bonds6

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 2096247) has the molecular formula C18H19F2N3O5 and a molecular weight of 395.36 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID2096247
Molecular FormulaC18H19F2N3O5
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2c(F)cccc2F)c(=O)n(C)c1=O
InChIInChI=1S/C18H19F2N3O5/c1-9(2)7-23-15(21)14(16(25)22(3)18(23)27)12(24)8-28-17(26)13-10(19)5-4-6-11(13)20/h4-6,9H,7-8,21H2,1-3H3
InChIKeyWCIIXENWHUCIPH-UHFFFAOYSA-N
XLogP1.10
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-bromobenzoate
CID 2098337
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-phenylbenzoate
CID 2118534
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3897680
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2092416
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 2094605
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate
CID 2095886
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2351104
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2361426
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenylpropanoate
CID 2363935
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2407276
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 2425775

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate (CID 2096247) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(F)cccc2F)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is WCIIXENWHUCIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5/c1-9(2)7-23-15(21)14(16(25)22(3)18(23)27)12(24)8-28-17(26)13-10(19)5-4-6-11(13)20/h4-6,9H,7-8,21H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 395.36 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2096247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).