[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C18H16FN3O6 — CID 46811825

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)oc2c(F)cccc12
InChIInChI=1S/C18H16FN3O6/c1-8-9-5-4-6-10(19)14(9)28-13(8)17(25)27-7-11(23)12-15(20)21(2)18(26)22(3)16(12)24/h4-6H,7,20H2,1-3H3
InChIKeyITLQUOIHXVFDRM-UHFFFAOYSA-N
MW389.34 g/mol
LogP0.90
Rot. Bonds4

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 46811825) has the molecular formula C18H16FN3O6 and a molecular weight of 389.34 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID46811825
Molecular FormulaC18H16FN3O6
Molecular Weight389.34 g/mol
Exact Mass389.10
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)oc2c(F)cccc12
InChIInChI=1S/C18H16FN3O6/c1-8-9-5-4-6-10(19)14(9)28-13(8)17(25)27-7-11(23)12-15(20)21(2)18(26)22(3)16(12)24/h4-6H,7,20H2,1-3H3
InChIKeyITLQUOIHXVFDRM-UHFFFAOYSA-N
XLogP0.90
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506393
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669374
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503059
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766303
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567574
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-iodobenzoate
CID 2476680
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2410558
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
CID 2352495
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2483495
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766177
pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43021599

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 46811825) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)oc2c(F)cccc12.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ITLQUOIHXVFDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O6/c1-8-9-5-4-6-10(19)14(9)28-13(8)17(25)27-7-11(23)12-15(20)21(2)18(26)22(3)16(12)24/h4-6H,7,20H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 389.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 46811825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).