ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C17H17N3O5S — CID 654948

IUPACethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)nc1N
InChIInChI=1S/C17H17N3O5S/c1-2-23-16(22)11-8-19-17(20-15(11)18)26-9-12(21)10-3-4-13-14(7-10)25-6-5-24-13/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,19,20)
InChIKeyQEANRWKAACGVQG-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 654948) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID654948
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Nameethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)nc1N
InChIInChI=1S/C17H17N3O5S/c1-2-23-16(22)11-8-19-17(20-15(11)18)26-9-12(21)10-3-4-13-14(7-10)25-6-5-24-13/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,19,20)
InChIKeyQEANRWKAACGVQG-UHFFFAOYSA-N
XLogP1.98
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 654948) is ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is QEANRWKAACGVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-2-23-16(22)11-8-19-17(20-15(11)18)26-9-12(21)10-3-4-13-14(7-10)25-6-5-24-13/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 654948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).