ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate

C19H22N4O10S — CID 22103273

IUPACethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1nc(S(C)(=O)=O)nc(Oc2cc(OC)cc(C(=O)N(C)C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O10S/c1-6-31-14(24)10-32-16-15(23(26)27)17(21-19(20-16)34(5,28)29)33-13-8-11(18(25)22(2)3)7-12(9-13)30-4/h7-9H,6,10H2,1-5H3
InChIKeyBNDXRKLZUGMSKW-UHFFFAOYSA-N
MW498.47 g/mol
LogP1.23
Rot. Bonds10

About ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate

ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate (PubChem CID 22103273) has the molecular formula C19H22N4O10S and a molecular weight of 498.47 g/mol. Its IUPAC name is ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
PubChem CID22103273
Molecular FormulaC19H22N4O10S
Molecular Weight498.47 g/mol
Exact Mass498.11
IUPAC Nameethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1nc(S(C)(=O)=O)nc(Oc2cc(OC)cc(C(=O)N(C)C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O10S/c1-6-31-14(24)10-32-16-15(23(26)27)17(21-19(20-16)34(5,28)29)33-13-8-11(18(25)22(2)3)7-12(9-13)30-4/h7-9H,6,10H2,1-5H3
InChIKeyBNDXRKLZUGMSKW-UHFFFAOYSA-N
XLogP1.23
TPSA177.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate (CID 22103273) is ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate is CCOC(=O)COc1nc(S(C)(=O)=O)nc(Oc2cc(OC)cc(C(=O)N(C)C)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate?
The InChIKey is BNDXRKLZUGMSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O10S/c1-6-31-14(24)10-32-16-15(23(26)27)17(21-19(20-16)34(5,28)29)33-13-8-11(18(25)22(2)3)7-12(9-13)30-4/h7-9H,6,10H2,1-5H3.
What are the key properties of ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate?
ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate has a molecular weight of 498.47 g/mol, XLogP of 1.23, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 22103273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).