2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one

C14H14ClFN2OS — CID 135442425

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCc2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C14H14ClFN2OS/c1-3-9-8(2)17-14(18-13(9)19)20-7-10-11(15)5-4-6-12(10)16/h4-6H,3,7H2,1-2H3,(H,17,18,19)
InChIKeyQADBTYOARXTPEV-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.73
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135442425) has the molecular formula C14H14ClFN2OS and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135442425
Molecular FormulaC14H14ClFN2OS
Molecular Weight312.80 g/mol
Exact Mass312.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCc2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C14H14ClFN2OS/c1-3-9-8(2)17-14(18-13(9)19)20-7-10-11(15)5-4-6-12(10)16/h4-6H,3,7H2,1-2H3,(H,17,18,19)
InChIKeyQADBTYOARXTPEV-UHFFFAOYSA-N
XLogP3.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-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]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135442425) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(SCc2c(F)cccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is QADBTYOARXTPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2OS/c1-3-9-8(2)17-14(18-13(9)19)20-7-10-11(15)5-4-6-12(10)16/h4-6H,3,7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 312.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135442425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).