2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid

C18H22N2O6 — CID 134261670

IUPAC2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESCOCOCCn1c(=O)c(-c2cccc(C)c2C)cn(CC(=O)O)c1=O
InChIInChI=1S/C18H22N2O6/c1-12-5-4-6-14(13(12)2)15-9-19(10-16(21)22)18(24)20(17(15)23)7-8-26-11-25-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,22)
InChIKeyFZGVMWJWQPLXND-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.00
Rot. Bonds8

About 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid

2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 134261670) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
PubChem CID134261670
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESCOCOCCn1c(=O)c(-c2cccc(C)c2C)cn(CC(=O)O)c1=O
InChIInChI=1S/C18H22N2O6/c1-12-5-4-6-14(13(12)2)15-9-19(10-16(21)22)18(24)20(17(15)23)7-8-26-11-25-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,22)
InChIKeyFZGVMWJWQPLXND-UHFFFAOYSA-N
XLogP1.00
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 134261670) is 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid is COCOCCn1c(=O)c(-c2cccc(C)c2C)cn(CC(=O)O)c1=O.
What is the InChIKey of 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is FZGVMWJWQPLXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-12-5-4-6-14(13(12)2)15-9-19(10-16(21)22)18(24)20(17(15)23)7-8-26-11-25-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 362.38 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dimethylphenyl)-3-[2-(methoxymethoxy)ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 134261670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).