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

C22H22FN3O5S — CID 163550785

IUPAC5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCC(S(=O)Cc4ccc(F)cc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C22H22FN3O5S/c1-2-14-11-18(27)30-21-19(14)20(28)24-22(25-21)31-26-16-7-9-17(10-8-16)32(29)12-13-3-5-15(23)6-4-13/h3-6,11,17H,2,7-10,12H2,1H3,(H,24,25,28)/b26-16-
InChIKeyFIWKPJGHTJQKKD-QQXSKIMKSA-N
MW459.50 g/mol
LogP3.20
Rot. Bonds6

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

5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 163550785) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID163550785
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCC(S(=O)Cc4ccc(F)cc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C22H22FN3O5S/c1-2-14-11-18(27)30-21-19(14)20(28)24-22(25-21)31-26-16-7-9-17(10-8-16)32(29)12-13-3-5-15(23)6-4-13/h3-6,11,17H,2,7-10,12H2,1H3,(H,24,25,28)/b26-16-
InChIKeyFIWKPJGHTJQKKD-QQXSKIMKSA-N
XLogP3.20
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-[(3-fluorophenyl)methyl]-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187284
2-(cyclopentylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187655
5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfonyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59389462
2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59389534
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
5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 163733118
2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 15605366
2-[(1-benzylsulfonylpiperidin-4-ylidene)amino]oxy-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24742343
5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187356
5-ethyl-2-[[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58925902
5-butyl-2-[(E)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 123405351

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 163550785) is 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(ON=C3CCC(S(=O)Cc4ccc(F)cc4)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is FIWKPJGHTJQKKD-QQXSKIMKSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-2-14-11-18(27)30-21-19(14)20(28)24-22(25-21)31-26-16-7-9-17(10-8-16)32(29)12-13-3-5-15(23)6-4-13/h3-6,11,17H,2,7-10,12H2,1H3,(H,24,25,28)/b26-16-.
What are the key properties of 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 459.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[4-[(4-fluorophenyl)methylsulfinyl]cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 163550785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).