ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate

C15H13Cl3N4O3 — CID 126962337

IUPACethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate
SMILESCCOC(=O)CO/N=C/c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl3N4O3/c1-2-24-12(23)7-25-20-6-10-13(21-15(19)22-14(10)18)9-4-3-8(16)5-11(9)17/h3-6H,2,7H2,1H3,(H2,19,21,22)/b20-6+
InChIKeyMYYREHZECMSVSK-CGOBSMCZSA-N
MW403.65 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate

ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate (PubChem CID 126962337) has the molecular formula C15H13Cl3N4O3 and a molecular weight of 403.65 g/mol. Its IUPAC name is ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate
PubChem CID126962337
Molecular FormulaC15H13Cl3N4O3
Molecular Weight403.65 g/mol
Exact Mass402.01
IUPAC Nameethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate
SMILESCCOC(=O)CO/N=C/c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl3N4O3/c1-2-24-12(23)7-25-20-6-10-13(21-15(19)22-14(10)18)9-4-3-8(16)5-11(9)17/h3-6H,2,7H2,1H3,(H2,19,21,22)/b20-6+
InChIKeyMYYREHZECMSVSK-CGOBSMCZSA-N
XLogP3.60
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate?
The IUPAC name of ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate (CID 126962337) is ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate is CCOC(=O)CO/N=C/c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate?
The InChIKey is MYYREHZECMSVSK-CGOBSMCZSA-N. The full InChI is InChI=1S/C15H13Cl3N4O3/c1-2-24-12(23)7-25-20-6-10-13(21-15(19)22-14(10)18)9-4-3-8(16)5-11(9)17/h3-6H,2,7H2,1H3,(H2,19,21,22)/b20-6+.
What are the key properties of ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate?
ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate has a molecular weight of 403.65 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate is sourced from PubChem (CID 126962337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).