2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid

C21H20N4O6S — CID 71533348

IUPAC2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H20N4O6S/c26-19(24-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15)16-13-23-18(25-20(16)27)21(28)22-11-12-32(29,30)31/h1-10,13,17H,11-12H2,(H,22,28)(H,24,26)(H,23,25,27)(H,29,30,31)
InChIKeyZXKSMRUGCRJALT-UHFFFAOYSA-N
MW456.48 g/mol
LogP0.91
Rot. Bonds8

About 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid

2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 71533348) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
PubChem CID71533348
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H20N4O6S/c26-19(24-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15)16-13-23-18(25-20(16)27)21(28)22-11-12-32(29,30)31/h1-10,13,17H,11-12H2,(H,22,28)(H,24,26)(H,23,25,27)(H,29,30,31)
InChIKeyZXKSMRUGCRJALT-UHFFFAOYSA-N
XLogP0.91
TPSA158.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid (CID 71533348) is 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid?
The InChIKey is ZXKSMRUGCRJALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c26-19(24-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15)16-13-23-18(25-20(16)27)21(28)22-11-12-32(29,30)31/h1-10,13,17H,11-12H2,(H,22,28)(H,24,26)(H,23,25,27)(H,29,30,31).
What are the key properties of 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid?
2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 456.48 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 71533348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).