methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate

C38H29N3O12 — CID 112758628

IUPACmethyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)Nc2ccn(C3OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c(=O)n2)cc1
InChIInChI=1S/C38H29N3O12/c1-48-32(42)26-17-19-27(20-18-26)49-38(47)40-28-21-22-41(37(46)39-28)31-29(50-33(43)23-11-5-2-6-12-23)30(51-34(44)24-13-7-3-8-14-24)36(52-31)53-35(45)25-15-9-4-10-16-25/h2-22,29-31,36H,1H3,(H,39,40,46,47)
InChIKeyCUZHOUYTLXBZAS-UHFFFAOYSA-N
MW719.66 g/mol
LogP4.80
Rot. Bonds10

About methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate

methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate (PubChem CID 112758628) has the molecular formula C38H29N3O12 and a molecular weight of 719.66 g/mol. Its IUPAC name is methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate
PubChem CID112758628
Molecular FormulaC38H29N3O12
Molecular Weight719.66 g/mol
Exact Mass719.18
IUPAC Namemethyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)Nc2ccn(C3OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c(=O)n2)cc1
InChIInChI=1S/C38H29N3O12/c1-48-32(42)26-17-19-27(20-18-26)49-38(47)40-28-21-22-41(37(46)39-28)31-29(50-33(43)23-11-5-2-6-12-23)30(51-34(44)24-13-7-3-8-14-24)36(52-31)53-35(45)25-15-9-4-10-16-25/h2-22,29-31,36H,1H3,(H,39,40,46,47)
InChIKeyCUZHOUYTLXBZAS-UHFFFAOYSA-N
XLogP4.80
TPSA187.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate?
The IUPAC name of methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate (CID 112758628) is methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate is COC(=O)c1ccc(OC(=O)Nc2ccn(C3OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c(=O)n2)cc1.
What is the InChIKey of methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate?
The InChIKey is CUZHOUYTLXBZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N3O12/c1-48-32(42)26-17-19-27(20-18-26)49-38(47)40-28-21-22-41(37(46)39-28)31-29(50-33(43)23-11-5-2-6-12-23)30(51-34(44)24-13-7-3-8-14-24)36(52-31)53-35(45)25-15-9-4-10-16-25/h2-22,29-31,36H,1H3,(H,39,40,46,47).
What are the key properties of methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate?
methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate has a molecular weight of 719.66 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate is sourced from PubChem (CID 112758628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).