ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate

C22H19N5O6S — CID 22102529

IUPACethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(SC)nc(Oc2cc(C#N)cc(Oc3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O6S/c1-3-31-18(28)13-24-20-19(27(29)30)21(26-22(25-20)34-2)33-17-10-14(12-23)9-16(11-17)32-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3,(H,24,25,26)
InChIKeyZYXRODHVFOOAMX-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.54
Rot. Bonds10

About ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate

ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 22102529) has the molecular formula C22H19N5O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID22102529
Molecular FormulaC22H19N5O6S
Molecular Weight481.49 g/mol
Exact Mass481.11
IUPAC Nameethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(SC)nc(Oc2cc(C#N)cc(Oc3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O6S/c1-3-31-18(28)13-24-20-19(27(29)30)21(26-22(25-20)34-2)33-17-10-14(12-23)9-16(11-17)32-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3,(H,24,25,26)
InChIKeyZYXRODHVFOOAMX-UHFFFAOYSA-N
XLogP4.54
TPSA149.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102642
ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102717
ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
CID 22102889
[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
CID 18916737
ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate
CID 22103135
3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide
CID 18916814
2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 22102539
ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
CID 18916899
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile
CID 22102986
ethyl 2-[(6-chloro-4-cyano-2-pyridinyl)amino]acetate
CID 83074601
4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile
CID 22102954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate (CID 22102529) is ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1nc(SC)nc(Oc2cc(C#N)cc(Oc3ccccc3)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is ZYXRODHVFOOAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6S/c1-3-31-18(28)13-24-20-19(27(29)30)21(26-22(25-20)34-2)33-17-10-14(12-23)9-16(11-17)32-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 481.49 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 22102529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).