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

C17H15N3O6 — CID 16503059

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2cc3ccccc3o2)c(=O)n(C)c1=O
InChIInChI=1S/C17H15N3O6/c1-19-14(18)13(15(22)20(2)17(19)24)10(21)8-25-16(23)12-7-9-5-3-4-6-11(9)26-12/h3-7H,8,18H2,1-2H3
InChIKeyOLYRPEXJMQFCNN-UHFFFAOYSA-N
MW357.32 g/mol
LogP0.45
Rot. Bonds4

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 16503059) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID16503059
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2cc3ccccc3o2)c(=O)n(C)c1=O
InChIInChI=1S/C17H15N3O6/c1-19-14(18)13(15(22)20(2)17(19)24)10(21)8-25-16(23)12-7-9-5-3-4-6-11(9)26-12/h3-7H,8,18H2,1-2H3
InChIKeyOLYRPEXJMQFCNN-UHFFFAOYSA-N
XLogP0.45
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[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-phenoxybenzoate
CID 2469228
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 35989456
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-quinolin-2-ylpropanoate
CID 29486150
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 2473333
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2473330
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 43016285
[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] 2-[(3-methylphenyl)methoxy]benzoate
CID 16514869
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193619
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 3302099
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3947379

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 16503059) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3o2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is OLYRPEXJMQFCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-19-14(18)13(15(22)20(2)17(19)24)10(21)8-25-16(23)12-7-9-5-3-4-6-11(9)26-12/h3-7H,8,18H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 357.32 g/mol, XLogP of 0.45, 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 16503059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).