3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid

C19H18Br2N6O6S — CID 11505449

IUPAC3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H18Br2N6O6S/c20-13-3-1-12(2-4-13)16-17(27-34(30,31)26-6-5-15(28)29)24-11-25-18(16)32-7-8-33-19-22-9-14(21)10-23-19/h1-4,9-11,26H,5-8H2,(H,28,29)(H,24,25,27)
InChIKeyYNKZURRWQXRKDP-UHFFFAOYSA-N
MW618.26 g/mol
LogP2.64
Rot. Bonds12

About 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid

3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid (PubChem CID 11505449) has the molecular formula C19H18Br2N6O6S and a molecular weight of 618.26 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid
PubChem CID11505449
Molecular FormulaC19H18Br2N6O6S
Molecular Weight618.26 g/mol
Exact Mass615.94
IUPAC Name3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C19H18Br2N6O6S/c20-13-3-1-12(2-4-13)16-17(27-34(30,31)26-6-5-15(28)29)24-11-25-18(16)32-7-8-33-19-22-9-14(21)10-23-19/h1-4,9-11,26H,5-8H2,(H,28,29)(H,24,25,27)
InChIKeyYNKZURRWQXRKDP-UHFFFAOYSA-N
XLogP2.64
TPSA165.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.26
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid?
The IUPAC name of 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid (CID 11505449) is 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid?
The canonical SMILES for 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid is O=C(O)CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid?
The InChIKey is YNKZURRWQXRKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N6O6S/c20-13-3-1-12(2-4-13)16-17(27-34(30,31)26-6-5-15(28)29)24-11-25-18(16)32-7-8-33-19-22-9-14(21)10-23-19/h1-4,9-11,26H,5-8H2,(H,28,29)(H,24,25,27).
What are the key properties of 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid?
3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid has a molecular weight of 618.26 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfamoylamino]propanoic acid is sourced from PubChem (CID 11505449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).