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

C17H20ClFN2OS — CID 136504307

IUPAC2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(C(C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20ClFN2OS/c1-4-5-9-23-17-20-15(11(3)16(22)21-17)10(2)14-12(18)7-6-8-13(14)19/h6-8,10H,4-5,9H2,1-3H3,(H,20,21,22)
InChIKeyUUSLRYSHPDLAQB-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.91
Rot. Bonds6

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

2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 136504307) has the molecular formula C17H20ClFN2OS and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID136504307
Molecular FormulaC17H20ClFN2OS
Molecular Weight354.88 g/mol
Exact Mass354.10
IUPAC Name2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(C(C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20ClFN2OS/c1-4-5-9-23-17-20-15(11(3)16(22)21-17)10(2)14-12(18)7-6-8-13(14)19/h6-8,10H,4-5,9H2,1-3H3,(H,20,21,22)
InChIKeyUUSLRYSHPDLAQB-UHFFFAOYSA-N
XLogP4.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one (CID 136504307) is 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is CCCCSc1nc(C(C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is UUSLRYSHPDLAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2OS/c1-4-5-9-23-17-20-15(11(3)16(22)21-17)10(2)14-12(18)7-6-8-13(14)19/h6-8,10H,4-5,9H2,1-3H3,(H,20,21,22).
What are the key properties of 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one?
2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 354.88 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-[1-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).