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

C19H23N5O6S — CID 22102717

IUPACethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(SC)nc(Oc2cc(C)cc(C(=O)N(C)C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H23N5O6S/c1-6-29-14(25)10-20-16-15(24(27)28)17(22-19(21-16)31-5)30-13-8-11(2)7-12(9-13)18(26)23(3)4/h7-9H,6,10H2,1-5H3,(H,20,21,22)
InChIKeyCXVKSAYCSPFKBI-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.88
Rot. Bonds9

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

ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate (PubChem CID 22102717) has the molecular formula C19H23N5O6S and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
PubChem CID22102717
Molecular FormulaC19H23N5O6S
Molecular Weight449.49 g/mol
Exact Mass449.14
IUPAC Nameethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(SC)nc(Oc2cc(C)cc(C(=O)N(C)C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H23N5O6S/c1-6-29-14(25)10-20-16-15(24(27)28)17(22-19(21-16)31-5)30-13-8-11(2)7-12(9-13)18(26)23(3)4/h7-9H,6,10H2,1-5H3,(H,20,21,22)
InChIKeyCXVKSAYCSPFKBI-UHFFFAOYSA-N
XLogP2.88
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.88
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate (CID 22102717) is ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1nc(SC)nc(Oc2cc(C)cc(C(=O)N(C)C)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
The InChIKey is CXVKSAYCSPFKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6S/c1-6-29-14(25)10-20-16-15(24(27)28)17(22-19(21-16)31-5)30-13-8-11(2)7-12(9-13)18(26)23(3)4/h7-9H,6,10H2,1-5H3,(H,20,21,22).
What are the key properties of ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate?
ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate has a molecular weight of 449.49 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 22102717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).