2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate

C33H34N2O7 — CID 121449800

IUPAC2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C33H34N2O7/c1-4-33(2,3)30(37)40-20-21-41-32(39)42-29-27(22-24-14-8-5-9-15-24)28(36)34(23-25-16-10-6-11-17-25)31(38)35(29)26-18-12-7-13-19-26/h5-19H,4,20-23H2,1-3H3
InChIKeyOOEYGWBPCGVKRH-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.13
Rot. Bonds11

About 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate

2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate (PubChem CID 121449800) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate
PubChem CID121449800
Molecular FormulaC33H34N2O7
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Name2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C33H34N2O7/c1-4-33(2,3)30(37)40-20-21-41-32(39)42-29-27(22-24-14-8-5-9-15-24)28(36)34(23-25-16-10-6-11-17-25)31(38)35(29)26-18-12-7-13-19-26/h5-19H,4,20-23H2,1-3H3
InChIKeyOOEYGWBPCGVKRH-UHFFFAOYSA-N
XLogP5.13
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.13
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-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate (CID 121449800) is 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate?
The InChIKey is OOEYGWBPCGVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-4-33(2,3)30(37)40-20-21-41-32(39)42-29-27(22-24-14-8-5-9-15-24)28(36)34(23-25-16-10-6-11-17-25)31(38)35(29)26-18-12-7-13-19-26/h5-19H,4,20-23H2,1-3H3.
What are the key properties of 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate?
2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate has a molecular weight of 570.64 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121449800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).