5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate

C18H19N2O8- — CID 22252192

IUPAC5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate
SMILESO=C(O)CCC(=O)OCCOCn1c([O-])c(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O8/c21-14(22)6-7-15(23)28-9-8-27-11-20-17(25)13(16(24)19-18(20)26)10-12-4-2-1-3-5-12/h1-5,25H,6-11H2,(H,21,22)(H,19,24,26)/p-1
InChIKeyXXABMAUXRICHNU-UHFFFAOYSA-M
MW391.36 g/mol
LogP-0.42
Rot. Bonds10

About 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate

5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate (PubChem CID 22252192) has the molecular formula C18H19N2O8- and a molecular weight of 391.36 g/mol. Its IUPAC name is 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate
PubChem CID22252192
Molecular FormulaC18H19N2O8-
Molecular Weight391.36 g/mol
Exact Mass391.11
IUPAC Name5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate
SMILESO=C(O)CCC(=O)OCCOCn1c([O-])c(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O8/c21-14(22)6-7-15(23)28-9-8-27-11-20-17(25)13(16(24)19-18(20)26)10-12-4-2-1-3-5-12/h1-5,25H,6-11H2,(H,21,22)(H,19,24,26)/p-1
InChIKeyXXABMAUXRICHNU-UHFFFAOYSA-M
XLogP-0.42
TPSA150.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-(3,5-dibenzyl-2,4-dioxo-1H-pyrimidin-6-yl) 1-O-[2-(4-methyl-2-propan-2-ylpentanoyl)oxyethyl] butanedioate
CID 138525415
6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 5287741
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
bis(3-phenylpropyl) hexanedioate
CID 59854363
1-[(4-acetylphenyl)methoxymethyl]-6-benzyl-5-ethylpyrimidine-2,4-dione
CID 16747813
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 166334199
bis(3-phenylpropyl) decanedioate
CID 91710064
2-[2,4-dioxo-5-(2-phenylmethoxyethyl)pyrimidin-1-yl]acetic acid
CID 141105320
5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
CID 135450708

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate (CID 22252192) is 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate is O=C(O)CCC(=O)OCCOCn1c([O-])c(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate?
The InChIKey is XXABMAUXRICHNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N2O8/c21-14(22)6-7-15(23)28-9-8-27-11-20-17(25)13(16(24)19-18(20)26)10-12-4-2-1-3-5-12/h1-5,25H,6-11H2,(H,21,22)(H,19,24,26)/p-1.
What are the key properties of 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate?
5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 391.36 g/mol, XLogP of -0.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[2-(3-carboxypropanoyloxy)ethoxymethyl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 22252192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).