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

C37H41N7O10S — CID 123488958

IUPAC2-[(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
SMILESCCc1cc(=O)oc2nc(ON=C3CCC(C)CC3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H22N4O6S.C16H19N3O4/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;1-3-10-8-12(20)22-15-13(10)14(21)17-16(18-15)23-19-11-6-4-9(2)5-7-11/h3-7,12H,2,8-11,13H2,1H3,(H,22,23,27);8-9H,3-7H2,1-2H3,(H,17,18,21)/b;19-11-
InChIKeyBGVSXYPTTMTFBA-POAKOKKFSA-N
MW775.84 g/mol
LogP4.18
Rot. Bonds9

About 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

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 (PubChem CID 123488958) has the molecular formula C37H41N7O10S and a molecular weight of 775.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID123488958
Molecular FormulaC37H41N7O10S
Molecular Weight775.84 g/mol
Exact Mass775.26
IUPAC Name2-[(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
SMILESCCc1cc(=O)oc2nc(ON=C3CCC(C)CC3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H22N4O6S.C16H19N3O4/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;1-3-10-8-12(20)22-15-13(10)14(21)17-16(18-15)23-19-11-6-4-9(2)5-7-11/h3-7,12H,2,8-11,13H2,1H3,(H,22,23,27);8-9H,3-7H2,1-2H3,(H,17,18,21)/b;19-11-
InChIKeyBGVSXYPTTMTFBA-POAKOKKFSA-N
XLogP4.18
TPSA232.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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;5-ethyl-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione with MolForge

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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;5-ethyl-2-[(4-methylcyclohexylidene)amino]oxy-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;5-ethyl-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 123488958) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(=O)oc2nc(ON=C3CCC(C)CC3)[nH]c(=O)c12.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;5-ethyl-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BGVSXYPTTMTFBA-POAKOKKFSA-N. The full InChI is InChI=1S/C21H22N4O6S.C16H19N3O4/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;1-3-10-8-12(20)22-15-13(10)14(21)17-16(18-15)23-19-11-6-4-9(2)5-7-11/h3-7,12H,2,8-11,13H2,1H3,(H,22,23,27);8-9H,3-7H2,1-2H3,(H,17,18,21)/b;19-11-.
What are the key properties of 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?
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 has a molecular weight of 775.84 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 14 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;5-ethyl-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 123488958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).