diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate

C22H27N3O8 — CID 3576006

IUPACdiethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(=O)OCC
InChIInChI=1S/C22H27N3O8/c1-5-31-19(26)12-11-15(21(28)32-6-2)23-20(27)14-9-7-8-10-16(14)33-22-24-17(29-3)13-18(25-22)30-4/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,23,27)
InChIKeyTXSMQHOEKNAYOW-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.29
Rot. Bonds12

About diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate

diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate (PubChem CID 3576006) has the molecular formula C22H27N3O8 and a molecular weight of 461.47 g/mol. Its IUPAC name is diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
PubChem CID3576006
Molecular FormulaC22H27N3O8
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Namediethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(=O)OCC
InChIInChI=1S/C22H27N3O8/c1-5-31-19(26)12-11-15(21(28)32-6-2)23-20(27)14-9-7-8-10-16(14)33-22-24-17(29-3)13-18(25-22)30-4/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,23,27)
InChIKeyTXSMQHOEKNAYOW-UHFFFAOYSA-N
XLogP2.29
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate (CID 3576006) is diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate?
The InChIKey is TXSMQHOEKNAYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O8/c1-5-31-19(26)12-11-15(21(28)32-6-2)23-20(27)14-9-7-8-10-16(14)33-22-24-17(29-3)13-18(25-22)30-4/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,23,27).
What are the key properties of diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate?
diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate has a molecular weight of 461.47 g/mol, XLogP of 2.29, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate is sourced from PubChem (CID 3576006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).