2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one

C16H16ClFN2O2S — CID 135417135

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one
SMILESO=c1cc(O)nc(SCc2c(F)cccc2Cl)n1C1CCCC1
InChIInChI=1S/C16H16ClFN2O2S/c17-12-6-3-7-13(18)11(12)9-23-16-19-14(21)8-15(22)20(16)10-4-1-2-5-10/h3,6-8,10,21H,1-2,4-5,9H2
InChIKeyOSYOSXNSJDPOPH-UHFFFAOYSA-N
MW354.83 g/mol
LogP4.15
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one (PubChem CID 135417135) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one
PubChem CID135417135
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one
SMILESO=c1cc(O)nc(SCc2c(F)cccc2Cl)n1C1CCCC1
InChIInChI=1S/C16H16ClFN2O2S/c17-12-6-3-7-13(18)11(12)9-23-16-19-14(21)8-15(22)20(16)10-4-1-2-5-10/h3,6-8,10,21H,1-2,4-5,9H2
InChIKeyOSYOSXNSJDPOPH-UHFFFAOYSA-N
XLogP4.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one (CID 135417135) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one is O=c1cc(O)nc(SCc2c(F)cccc2Cl)n1C1CCCC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one?
The InChIKey is OSYOSXNSJDPOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c17-12-6-3-7-13(18)11(12)9-23-16-19-14(21)8-15(22)20(16)10-4-1-2-5-10/h3,6-8,10,21H,1-2,4-5,9H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one has a molecular weight of 354.83 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 135417135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).