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

C32H32N2O7 — CID 121449808

IUPAC2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C32H32N2O7/c1-3-23(2)30(36)39-19-20-40-32(38)41-29-27(21-24-13-7-4-8-14-24)28(35)34(26-17-11-6-12-18-26)31(37)33(29)22-25-15-9-5-10-16-25/h4-18,23H,3,19-22H2,1-2H3
InChIKeyUJPIQWRYZJBDQP-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.74
Rot. Bonds11

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

2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate (PubChem CID 121449808) has the molecular formula C32H32N2O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate
PubChem CID121449808
Molecular FormulaC32H32N2O7
Molecular Weight556.62 g/mol
Exact Mass556.22
IUPAC Name2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C32H32N2O7/c1-3-23(2)30(36)39-19-20-40-32(38)41-29-27(21-24-13-7-4-8-14-24)28(35)34(26-17-11-6-12-18-26)31(37)33(29)22-25-15-9-5-10-16-25/h4-18,23H,3,19-22H2,1-2H3
InChIKeyUJPIQWRYZJBDQP-UHFFFAOYSA-N
XLogP4.74
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.74
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-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate?
The IUPAC name of 2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate (CID 121449808) is 2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate.
What is the SMILES notation for 2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate?
The canonical SMILES for 2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate is CCC(C)C(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate?
The InChIKey is UJPIQWRYZJBDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O7/c1-3-23(2)30(36)39-19-20-40-32(38)41-29-27(21-24-13-7-4-8-14-24)28(35)34(26-17-11-6-12-18-26)31(37)33(29)22-25-15-9-5-10-16-25/h4-18,23H,3,19-22H2,1-2H3.
What are the key properties of 2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate?
2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate has a molecular weight of 556.62 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibenzyl-2,6-dioxo-1-phenylpyrimidin-4-yl)oxycarbonyloxyethyl 2-methylbutanoate is sourced from PubChem (CID 121449808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).