2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid

C16H21BrN6O5S — CID 58996902

IUPAC2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
SMILESCC(NOCC(=O)O)C(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIInChI=1S/C16H21BrN6O5S/c1-9(10(2)23-28-8-14(24)25)20-15-13(17)7-19-16(22-15)21-11-3-5-12(6-4-11)29(18,26)27/h3-7,9-10,23H,8H2,1-2H3,(H,24,25)(H2,18,26,27)(H2,19,20,21,22)
InChIKeyDGXLKFBWGVZLNV-UHFFFAOYSA-N
MW489.35 g/mol
LogP1.42
Rot. Bonds10

About 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid

2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid (PubChem CID 58996902) has the molecular formula C16H21BrN6O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
PubChem CID58996902
Molecular FormulaC16H21BrN6O5S
Molecular Weight489.35 g/mol
Exact Mass488.05
IUPAC Name2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
SMILESCC(NOCC(=O)O)C(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIInChI=1S/C16H21BrN6O5S/c1-9(10(2)23-28-8-14(24)25)20-15-13(17)7-19-16(22-15)21-11-3-5-12(6-4-11)29(18,26)27/h3-7,9-10,23H,8H2,1-2H3,(H,24,25)(H2,18,26,27)(H2,19,20,21,22)
InChIKeyDGXLKFBWGVZLNV-UHFFFAOYSA-N
XLogP1.42
TPSA168.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid?
The IUPAC name of 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid (CID 58996902) is 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid.
What is the SMILES notation for 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid?
The canonical SMILES for 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid is CC(NOCC(=O)O)C(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.
What is the InChIKey of 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid?
The InChIKey is DGXLKFBWGVZLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN6O5S/c1-9(10(2)23-28-8-14(24)25)20-15-13(17)7-19-16(22-15)21-11-3-5-12(6-4-11)29(18,26)27/h3-7,9-10,23H,8H2,1-2H3,(H,24,25)(H2,18,26,27)(H2,19,20,21,22).
What are the key properties of 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid?
2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid has a molecular weight of 489.35 g/mol, XLogP of 1.42, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid is sourced from PubChem (CID 58996902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).