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

C21H21FN4O6S — CID 163733118

IUPAC5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H21FN4O6S/c1-2-14-11-17(27)31-20-18(14)19(28)23-21(24-20)32-25-16-7-9-26(10-8-16)33(29,30)12-13-3-5-15(22)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,23,24,28)
InChIKeyLBHQLOVULDBCPD-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.94
Rot. Bonds6

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

5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 163733118) has the molecular formula C21H21FN4O6S and a molecular weight of 476.49 g/mol. Its IUPAC name is 5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID163733118
Molecular FormulaC21H21FN4O6S
Molecular Weight476.49 g/mol
Exact Mass476.12
IUPAC Name5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(ON=C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C21H21FN4O6S/c1-2-14-11-17(27)31-20-18(14)19(28)23-21(24-20)32-25-16-7-9-26(10-8-16)33(29,30)12-13-3-5-15(22)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,23,24,28)
InChIKeyLBHQLOVULDBCPD-UHFFFAOYSA-N
XLogP1.94
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.94
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-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 163733118) is 5-ethyl-2-[[1-[(4-fluorophenyl)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-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[[1-[(4-fluorophenyl)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(F)cc4)CC3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is LBHQLOVULDBCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O6S/c1-2-14-11-17(27)31-20-18(14)19(28)23-21(24-20)32-25-16-7-9-26(10-8-16)33(29,30)12-13-3-5-15(22)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,23,24,28).
What are the key properties of 5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 476.49 g/mol, XLogP of 1.94, 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-fluorophenyl)methylsulfonyl]piperidin-4-ylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 163733118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).