2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate

C22H28N2O7 — CID 121449812

IUPAC2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C22H28N2O7/c1-6-22(2,3)19(26)29-12-13-30-21(28)31-18-16(14-15-10-8-7-9-11-15)17(25)23(4)20(27)24(18)5/h7-11H,6,12-14H2,1-5H3
InChIKeySZSAANPRLISAOJ-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.17
Rot. Bonds8

About 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate

2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate (PubChem CID 121449812) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate
PubChem CID121449812
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C22H28N2O7/c1-6-22(2,3)19(26)29-12-13-30-21(28)31-18-16(14-15-10-8-7-9-11-15)17(25)23(4)20(27)24(18)5/h7-11H,6,12-14H2,1-5H3
InChIKeySZSAANPRLISAOJ-UHFFFAOYSA-N
XLogP2.17
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate (CID 121449812) is 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate?
The InChIKey is SZSAANPRLISAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-6-22(2,3)19(26)29-12-13-30-21(28)31-18-16(14-15-10-8-7-9-11-15)17(25)23(4)20(27)24(18)5/h7-11H,6,12-14H2,1-5H3.
What are the key properties of 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate?
2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate has a molecular weight of 432.47 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121449812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).