2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C14H15ClN2OS — CID 135412241

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1
InChIInChI=1S/C14H15ClN2OS/c1-2-5-11-8-13(18)17-14(16-11)19-9-10-6-3-4-7-12(10)15/h3-4,6-8H,2,5,9H2,1H3,(H,16,17,18)
InChIKeyODLJIBJMXWLUBI-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.67
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135412241) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135412241
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1
InChIInChI=1S/C14H15ClN2OS/c1-2-5-11-8-13(18)17-14(16-11)19-9-10-6-3-4-7-12(10)15/h3-4,6-8H,2,5,9H2,1H3,(H,16,17,18)
InChIKeyODLJIBJMXWLUBI-UHFFFAOYSA-N
XLogP3.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135412241) is 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is ODLJIBJMXWLUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-2-5-11-8-13(18)17-14(16-11)19-9-10-6-3-4-7-12(10)15/h3-4,6-8H,2,5,9H2,1H3,(H,16,17,18).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 294.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135412241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).