2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C21H22N4O6S — CID 24742343

IUPAC2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H22N4O6S/c1-2-15-12-17(26)30-20-18(15)19(27)22-21(23-20)31-24-16-8-10-25(11-9-16)32(28,29)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,22,23,27)
InChIKeyVTRPJZVAULCTCF-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.80
Rot. Bonds6

About 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 24742343) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID24742343
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H22N4O6S/c1-2-15-12-17(26)30-20-18(15)19(27)22-21(23-20)31-24-16-8-10-25(11-9-16)32(28,29)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,22,23,27)
InChIKeyVTRPJZVAULCTCF-UHFFFAOYSA-N
XLogP1.80
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59389462
2-[(1-acetylpiperidin-4-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59389565
5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 163550785
5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 163733118
5-ethyl-2-[(E)-[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24742858
5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58925902
5-ethyl-2-[[1-(4-methylpiperazin-1-yl)-3-phenylpropylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 91411872
2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 123488958

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 24742343) is 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccccc4)CC3)[nH]c(=O)c12.
What is the InChIKey of 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VTRPJZVAULCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-2-15-12-17(26)30-20-18(15)19(27)22-21(23-20)31-24-16-8-10-25(11-9-16)32(28,29)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,22,23,27).
What are the key properties of 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 458.50 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 24742343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).