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

C17H18N4O5S — CID 647812

IUPACethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1N
InChIInChI=1S/C17H18N4O5S/c1-2-24-16(23)11-8-19-17(21-15(11)18)27-9-14(22)20-10-3-4-12-13(7-10)26-6-5-25-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,20,22)(H2,18,19,21)
InChIKeyPVNCXEDSKKQFJL-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.74
Rot. Bonds6

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

ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 647812) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID647812
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Nameethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1N
InChIInChI=1S/C17H18N4O5S/c1-2-24-16(23)11-8-19-17(21-15(11)18)27-9-14(22)20-10-3-4-12-13(7-10)26-6-5-25-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,20,22)(H2,18,19,21)
InChIKeyPVNCXEDSKKQFJL-UHFFFAOYSA-N
XLogP1.74
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.74
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 647812) is ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is PVNCXEDSKKQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-2-24-16(23)11-8-19-17(21-15(11)18)27-9-14(22)20-10-3-4-12-13(7-10)26-6-5-25-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,20,22)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 1.74, 6 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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 647812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).