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

C17H17N5O5S — CID 22102642

IUPACethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(SC)nc(Oc2ccc(C#N)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O5S/c1-4-26-13(23)9-19-15-14(22(24)25)16(21-17(20-15)28-3)27-12-6-5-11(8-18)10(2)7-12/h5-7H,4,9H2,1-3H3,(H,19,20,21)
InChIKeySVRYTLGYAVSQNR-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.05
Rot. Bonds8

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

ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 22102642) has the molecular formula C17H17N5O5S and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID22102642
Molecular FormulaC17H17N5O5S
Molecular Weight403.42 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(SC)nc(Oc2ccc(C#N)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O5S/c1-4-26-13(23)9-19-15-14(22(24)25)16(21-17(20-15)28-3)27-12-6-5-11(8-18)10(2)7-12/h5-7H,4,9H2,1-3H3,(H,19,20,21)
InChIKeySVRYTLGYAVSQNR-UHFFFAOYSA-N
XLogP3.05
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile
CID 22102954
4-(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)oxy-2-methylbenzonitrile
CID 22102827
ethyl 2-[[6-(2-chloro-5-cyanophenoxy)-2-[3-(2-chloroethyl)-5-methylphenoxy]-5-nitropyrimidin-4-yl]amino]acetate
CID 22103135
2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 22102539
3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide
CID 18916814
2-[6-[4-cyano-3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-hydroxybutanoic acid
CID 22103229
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
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
ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
CID 80899244

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate (CID 22102642) is ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1nc(SC)nc(Oc2ccc(C#N)c(C)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is SVRYTLGYAVSQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5S/c1-4-26-13(23)9-19-15-14(22(24)25)16(21-17(20-15)28-3)27-12-6-5-11(8-18)10(2)7-12/h5-7H,4,9H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 403.42 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 22102642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).