ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate

C25H24N4O8 — CID 121276613

IUPACethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate
SMILESCCOC(=O)OCOC(=O)CNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H24N4O8/c1-2-35-25(34)37-15-36-19(30)14-27-24(33)21-26-13-18(23(32)29-21)22(31)28-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,20H,2,14-15H2,1H3,(H,27,33)(H,28,31)(H,26,29,32)
InChIKeyVLLDPJIUKMGPJR-UHFFFAOYSA-N
MW508.49 g/mol
LogP1.69
Rot. Bonds10

About ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate

ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate (PubChem CID 121276613) has the molecular formula C25H24N4O8 and a molecular weight of 508.49 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate
PubChem CID121276613
Molecular FormulaC25H24N4O8
Molecular Weight508.49 g/mol
Exact Mass508.16
IUPAC Nameethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate
SMILESCCOC(=O)OCOC(=O)CNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H24N4O8/c1-2-35-25(34)37-15-36-19(30)14-27-24(33)21-26-13-18(23(32)29-21)22(31)28-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,20H,2,14-15H2,1H3,(H,27,33)(H,28,31)(H,26,29,32)
InChIKeyVLLDPJIUKMGPJR-UHFFFAOYSA-N
XLogP1.69
TPSA165.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate?
The IUPAC name of ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate (CID 121276613) is ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate.
What is the SMILES notation for ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate?
The canonical SMILES for ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate is CCOC(=O)OCOC(=O)CNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate?
The InChIKey is VLLDPJIUKMGPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O8/c1-2-35-25(34)37-15-36-19(30)14-27-24(33)21-26-13-18(23(32)29-21)22(31)28-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,20H,2,14-15H2,1H3,(H,27,33)(H,28,31)(H,26,29,32).
What are the key properties of ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate?
ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate has a molecular weight of 508.49 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 121276613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).