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

C22H24N4O6S — CID 58925902

IUPAC5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C22H24N4O6S/c1-3-16-12-18(27)31-21-19(16)20(28)23-22(24-21)32-25-17-8-10-26(11-9-17)33(29,30)13-15-6-4-14(2)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,24,28)
InChIKeyIMWHIVQVWVWNOH-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.11
Rot. Bonds6

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

5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58925902) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58925902
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C22H24N4O6S/c1-3-16-12-18(27)31-21-19(16)20(28)23-22(24-21)32-25-17-8-10-26(11-9-17)33(29,30)13-15-6-4-14(2)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,24,28)
InChIKeyIMWHIVQVWVWNOH-UHFFFAOYSA-N
XLogP2.11
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58925902) is 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccc(C)cc4)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IMWHIVQVWVWNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-3-16-12-18(27)31-21-19(16)20(28)23-22(24-21)32-25-17-8-10-26(11-9-17)33(29,30)13-15-6-4-14(2)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,24,28).
What are the key properties of 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 472.52 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58925902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).