2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol

C19H19BrN4O4S — CID 67952993

IUPAC2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol
SMILESO=S(=O)(NCc1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O4S/c20-16-8-6-15(7-9-16)17-18(21-13-22-19(17)28-11-10-25)24-29(26,27)23-12-14-4-2-1-3-5-14/h1-9,13,23,25H,10-12H2,(H,21,22,24)
InChIKeyOWAMXYMYOVLIND-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.72
Rot. Bonds9

About 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol

2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol (PubChem CID 67952993) has the molecular formula C19H19BrN4O4S and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol
PubChem CID67952993
Molecular FormulaC19H19BrN4O4S
Molecular Weight479.36 g/mol
Exact Mass478.03
IUPAC Name2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol
SMILESO=S(=O)(NCc1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4O4S/c20-16-8-6-15(7-9-16)17-18(21-13-22-19(17)28-11-10-25)24-29(26,27)23-12-14-4-2-1-3-5-14/h1-9,13,23,25H,10-12H2,(H,21,22,24)
InChIKeyOWAMXYMYOVLIND-UHFFFAOYSA-N
XLogP2.72
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol (CID 67952993) is 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol is O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol?
The InChIKey is OWAMXYMYOVLIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4S/c20-16-8-6-15(7-9-16)17-18(21-13-22-19(17)28-11-10-25)24-29(26,27)23-12-14-4-2-1-3-5-14/h1-9,13,23,25H,10-12H2,(H,21,22,24).
What are the key properties of 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol?
2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol has a molecular weight of 479.36 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylsulfamoylamino)-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 67952993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).