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

C15H16ClFN2OS — CID 136504292

IUPAC2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCCCSc1nc(Cc2c(F)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C15H16ClFN2OS/c1-2-3-7-21-15-18-10(9-14(20)19-15)8-11-12(16)5-4-6-13(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeyINWWMEAFJVTSTP-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.05
Rot. Bonds6

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

2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 136504292) has the molecular formula C15H16ClFN2OS and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID136504292
Molecular FormulaC15H16ClFN2OS
Molecular Weight326.82 g/mol
Exact Mass326.07
IUPAC Name2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCCCSc1nc(Cc2c(F)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C15H16ClFN2OS/c1-2-3-7-21-15-18-10(9-14(20)19-15)8-11-12(16)5-4-6-13(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20)
InChIKeyINWWMEAFJVTSTP-UHFFFAOYSA-N
XLogP4.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
ST50189370
CID 135412240
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one (CID 136504292) is 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one is CCCCSc1nc(Cc2c(F)cccc2Cl)cc(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is INWWMEAFJVTSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2OS/c1-2-3-7-21-15-18-10(9-14(20)19-15)8-11-12(16)5-4-6-13(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,19,20).
What are the key properties of 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one?
2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 326.82 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136504292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).