ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate

C24H21Cl2N5O6 — CID 22103135

IUPACethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Oc2cc(C)cc(CCCl)c2)nc(Oc2cc(C#N)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C24H21Cl2N5O6/c1-3-35-20(32)13-28-22-21(31(33)34)23(37-19-11-16(12-27)4-5-18(19)26)30-24(29-22)36-17-9-14(2)8-15(10-17)6-7-25/h4-5,8-11H,3,6-7,13H2,1-2H3,(H,28,29,30)
InChIKeyIILUCLPABNYOJY-UHFFFAOYSA-N
MW546.37 g/mol
LogP5.56
Rot. Bonds11

About ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate

ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 22103135) has the molecular formula C24H21Cl2N5O6 and a molecular weight of 546.37 g/mol. Its IUPAC name is ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID22103135
Molecular FormulaC24H21Cl2N5O6
Molecular Weight546.37 g/mol
Exact Mass545.09
IUPAC Nameethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Oc2cc(C)cc(CCCl)c2)nc(Oc2cc(C#N)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C24H21Cl2N5O6/c1-3-35-20(32)13-28-22-21(31(33)34)23(37-19-11-16(12-27)4-5-18(19)26)30-24(29-22)36-17-9-14(2)8-15(10-17)6-7-25/h4-5,8-11H,3,6-7,13H2,1-2H3,(H,28,29,30)
InChIKeyIILUCLPABNYOJY-UHFFFAOYSA-N
XLogP5.56
TPSA149.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.37
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate with MolForge

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Related Compounds

ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
CID 18916899
ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102529
ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102717
ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102642
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 18916975
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
ethyl 2-[3-chloro-4-(2-chloro-5-cyanophenoxy)phenyl]acetate
CID 58856155
[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
CID 18916737
ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 22103086
ethyl 2-[(6-chloro-4-cyano-2-pyridinyl)amino]acetate
CID 83074601

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate (CID 22103135) is ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1nc(Oc2cc(C)cc(CCCl)c2)nc(Oc2cc(C#N)ccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is IILUCLPABNYOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O6/c1-3-35-20(32)13-28-22-21(31(33)34)23(37-19-11-16(12-27)4-5-18(19)26)30-24(29-22)36-17-9-14(2)8-15(10-17)6-7-25/h4-5,8-11H,3,6-7,13H2,1-2H3,(H,28,29,30).
What are the key properties of ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate?
ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 546.37 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 22103135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).