2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol

C17H22N4O5S — CID 155171972

IUPAC2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc2c(c1)CCO2
InChIInChI=1S/C17H22N4O5S/c1-2-6-20-27(23,24)21-16-15(17(19-11-18-16)26-9-7-22)13-3-4-14-12(10-13)5-8-25-14/h3-4,10-11,20,22H,2,5-9H2,1H3,(H,18,19,21)
InChIKeyGJNOCHQAJWWKQT-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.11
Rot. Bonds9

About 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol

2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol (PubChem CID 155171972) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol
PubChem CID155171972
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol
SMILESCCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc2c(c1)CCO2
InChIInChI=1S/C17H22N4O5S/c1-2-6-20-27(23,24)21-16-15(17(19-11-18-16)26-9-7-22)13-3-4-14-12(10-13)5-8-25-14/h3-4,10-11,20,22H,2,5-9H2,1H3,(H,18,19,21)
InChIKeyGJNOCHQAJWWKQT-UHFFFAOYSA-N
XLogP1.11
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol (CID 155171972) is 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol is CCCNS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
The InChIKey is GJNOCHQAJWWKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-2-6-20-27(23,24)21-16-15(17(19-11-18-16)26-9-7-22)13-3-4-14-12(10-13)5-8-25-14/h3-4,10-11,20,22H,2,5-9H2,1H3,(H,18,19,21).
What are the key properties of 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol?
2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol has a molecular weight of 394.45 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1-benzofuran-5-yl)-6-(propylsulfamoylamino)pyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 155171972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).