4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one

C16H16ClFN2OS — CID 136504293

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2c(F)cccc2Cl)nc(SC2CCCC2)[nH]1
InChIInChI=1S/C16H16ClFN2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21)
InChIKeyNLFVMOPSTPKVDM-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.19
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136504293) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
PubChem CID136504293
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2c(F)cccc2Cl)nc(SC2CCCC2)[nH]1
InChIInChI=1S/C16H16ClFN2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21)
InChIKeyNLFVMOPSTPKVDM-UHFFFAOYSA-N
XLogP4.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one (CID 136504293) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one is O=c1cc(Cc2c(F)cccc2Cl)nc(SC2CCCC2)[nH]1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is NLFVMOPSTPKVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 338.84 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).