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

C17H20ClFN2OS — CID 136624351

IUPAC4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc(C(CC)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20ClFN2OS/c1-4-9-23-17-20-15(10(3)16(22)21-17)11(5-2)14-12(18)7-6-8-13(14)19/h6-8,11H,4-5,9H2,1-3H3,(H,20,21,22)
InChIKeySIOCBXPROYQXLU-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.91
Rot. Bonds6

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

4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136624351) has the molecular formula C17H20ClFN2OS and a molecular weight of 354.88 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
PubChem CID136624351
Molecular FormulaC17H20ClFN2OS
Molecular Weight354.88 g/mol
Exact Mass354.10
IUPAC Name4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCSc1nc(C(CC)c2c(F)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20ClFN2OS/c1-4-9-23-17-20-15(10(3)16(22)21-17)11(5-2)14-12(18)7-6-8-13(14)19/h6-8,11H,4-5,9H2,1-3H3,(H,20,21,22)
InChIKeySIOCBXPROYQXLU-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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one (CID 136624351) is 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one is CCCSc1nc(C(CC)c2c(F)cccc2Cl)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is SIOCBXPROYQXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2OS/c1-4-9-23-17-20-15(10(3)16(22)21-17)11(5-2)14-12(18)7-6-8-13(14)19/h6-8,11H,4-5,9H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-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 4-[1-(2-chloro-6-fluorophenyl)propyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136624351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).