2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one

C14H15FN2OS — CID 18768416

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C14H15FN2OS/c1-2-3-11-8-16-14(17-13(11)18)19-9-10-4-6-12(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,17,18)
InChIKeyCXDLFOGIFAUZPC-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.15
Rot. Bonds5

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

2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one (PubChem CID 18768416) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one
PubChem CID18768416
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C14H15FN2OS/c1-2-3-11-8-16-14(17-13(11)18)19-9-10-4-6-12(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,17,18)
InChIKeyCXDLFOGIFAUZPC-UHFFFAOYSA-N
XLogP3.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one (CID 18768416) is 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one is CCCc1cnc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one?
The InChIKey is CXDLFOGIFAUZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-2-3-11-8-16-14(17-13(11)18)19-9-10-4-6-12(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,17,18).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one has a molecular weight of 278.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 18768416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).