[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H21N3O7 — CID 7551473

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2oc3ccccc3c2COC)c(=O)[nH]c1=O
InChIInChI=1S/C20H21N3O7/c1-3-8-23-17(21)15(18(25)22-20(23)27)13(24)10-29-19(26)16-12(9-28-2)11-6-4-5-7-14(11)30-16/h4-7H,3,8-10,21H2,1-2H3,(H,22,25,27)
InChIKeyXCGNFUNRESSOMZ-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.46
Rot. Bonds8

About [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7551473) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7551473
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2oc3ccccc3c2COC)c(=O)[nH]c1=O
InChIInChI=1S/C20H21N3O7/c1-3-8-23-17(21)15(18(25)22-20(23)27)13(24)10-29-19(26)16-12(9-28-2)11-6-4-5-7-14(11)30-16/h4-7H,3,8-10,21H2,1-2H3,(H,22,25,27)
InChIKeyXCGNFUNRESSOMZ-UHFFFAOYSA-N
XLogP1.46
TPSA146.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7649556
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517339
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16519998
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(methoxymethyl)-N-pentyl-1-benzofuran-2-carboxamide
CID 55341580
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7873248
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725732
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658638
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-bromobenzoate
CID 7783540
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663893
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-phenoxyacetate
CID 7697349
ethyl 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-benzofuran-2-carboxylate
CID 55474866
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838704

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7551473) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is CCCn1c(N)c(C(=O)COC(=O)c2oc3ccccc3c2COC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is XCGNFUNRESSOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-3-8-23-17(21)15(18(25)22-20(23)27)13(24)10-29-19(26)16-12(9-28-2)11-6-4-5-7-14(11)30-16/h4-7H,3,8-10,21H2,1-2H3,(H,22,25,27).
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 415.40 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7551473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).