2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C39H40F4N6O10S — CID 123947946

IUPAC2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCC(S(=O)(=O)Cc4ccc(F)cc4)CC3)[nH]c(=O)c12.O=c1cc(CCCC(F)(F)F)c2c(=O)[nH]c(ON=C3CCCCC3)nc2o1
InChIInChI=1S/C22H22FN3O6S.C17H18F3N3O4/c1-2-14-11-18(27)31-21-19(14)20(28)24-22(25-21)32-26-16-7-9-17(10-8-16)33(29,30)12-13-3-5-15(23)6-4-13;18-17(19,20)8-4-5-10-9-12(24)26-15-13(10)14(25)21-16(22-15)27-23-11-6-2-1-3-7-11/h3-6,11,17H,2,7-10,12H2,1H3,(H,24,25,28);9H,1-8H2,(H,21,22,25)/b26-16-;
InChIKeyXSLRMNBTCRMMQL-JCCIBZBCSA-N
MW860.84 g/mol
LogP6.33
Rot. Bonds11

About 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 123947946) has the molecular formula C39H40F4N6O10S and a molecular weight of 860.84 g/mol. Its IUPAC name is 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID123947946
Molecular FormulaC39H40F4N6O10S
Molecular Weight860.84 g/mol
Exact Mass860.25
IUPAC Name2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCC(S(=O)(=O)Cc4ccc(F)cc4)CC3)[nH]c(=O)c12.O=c1cc(CCCC(F)(F)F)c2c(=O)[nH]c(ON=C3CCCCC3)nc2o1
InChIInChI=1S/C22H22FN3O6S.C17H18F3N3O4/c1-2-14-11-18(27)31-21-19(14)20(28)24-22(25-21)32-26-16-7-9-17(10-8-16)33(29,30)12-13-3-5-15(23)6-4-13;18-17(19,20)8-4-5-10-9-12(24)26-15-13(10)14(25)21-16(22-15)27-23-11-6-2-1-3-7-11/h3-6,11,17H,2,7-10,12H2,1H3,(H,24,25,28);9H,1-8H2,(H,21,22,25)/b26-16-;
InChIKeyXSLRMNBTCRMMQL-JCCIBZBCSA-N
XLogP6.33
TPSA229.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.84
LogP ≤ 56.33
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-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]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-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 123947946) is 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(ON=C3CCC(S(=O)(=O)Cc4ccc(F)cc4)CC3)[nH]c(=O)c12.O=c1cc(CCCC(F)(F)F)c2c(=O)[nH]c(ON=C3CCCCC3)nc2o1.
What is the InChIKey of 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XSLRMNBTCRMMQL-JCCIBZBCSA-N. The full InChI is InChI=1S/C22H22FN3O6S.C17H18F3N3O4/c1-2-14-11-18(27)31-21-19(14)20(28)24-22(25-21)32-26-16-7-9-17(10-8-16)33(29,30)12-13-3-5-15(23)6-4-13;18-17(19,20)8-4-5-10-9-12(24)26-15-13(10)14(25)21-16(22-15)27-23-11-6-2-1-3-7-11/h3-6,11,17H,2,7-10,12H2,1H3,(H,24,25,28);9H,1-8H2,(H,21,22,25)/b26-16-;.
What are the key properties of 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 860.84 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylideneamino)oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 123947946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).