ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C19H22N4O5S — CID 3170189

IUPACethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2cccc(NC(=O)CC)c2OC)nc1N
InChIInChI=1S/C19H22N4O5S/c1-4-15(25)22-13-8-6-7-11(16(13)27-3)14(24)10-29-19-21-9-12(17(20)23-19)18(26)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,25)(H2,20,21,23)
InChIKeyGPLCIPURQXSUBM-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.57
Rot. Bonds9

About ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 3170189) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID3170189
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Nameethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2cccc(NC(=O)CC)c2OC)nc1N
InChIInChI=1S/C19H22N4O5S/c1-4-15(25)22-13-8-6-7-11(16(13)27-3)14(24)10-29-19-21-9-12(17(20)23-19)18(26)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,25)(H2,20,21,23)
InChIKeyGPLCIPURQXSUBM-UHFFFAOYSA-N
XLogP2.57
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 3170189) is ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2cccc(NC(=O)CC)c2OC)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is GPLCIPURQXSUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-4-15(25)22-13-8-6-7-11(16(13)27-3)14(24)10-29-19-21-9-12(17(20)23-19)18(26)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,25)(H2,20,21,23).
What are the key properties of ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[2-methoxy-3-(propanoylamino)phenyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3170189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).