2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide

C16H17FN4O2S — CID 123839871

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)=NO
InChIInChI=1S/C16H17FN4O2S/c17-11-6-4-10(5-7-11)9-24-16-19-15(22)12-2-1-3-13(12)21(16)8-14(18)20-23/h4-7,23H,1-3,8-9H2,(H2,18,20)
InChIKeyZWXQATYZDUPGKY-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.91
Rot. Bonds5

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 123839871) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide
PubChem CID123839871
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)=NO
InChIInChI=1S/C16H17FN4O2S/c17-11-6-4-10(5-7-11)9-24-16-19-15(22)12-2-1-3-13(12)21(16)8-14(18)20-23/h4-7,23H,1-3,8-9H2,(H2,18,20)
InChIKeyZWXQATYZDUPGKY-UHFFFAOYSA-N
XLogP1.91
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide (CID 123839871) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide is NC(Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)=NO.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is ZWXQATYZDUPGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-11-6-4-10(5-7-11)9-24-16-19-15(22)12-2-1-3-13(12)21(16)8-14(18)20-23/h4-7,23H,1-3,8-9H2,(H2,18,20).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 348.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 123839871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).