4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one

C9H13FN2OS — CID 135439656

IUPAC4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCCCF)n1
InChIInChI=1S/C9H13FN2OS/c1-2-7-6-8(13)12-9(11-7)14-5-3-4-10/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyHCPDCAUHOMCFAG-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.78
Rot. Bonds5

About 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one

4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135439656) has the molecular formula C9H13FN2OS and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135439656
Molecular FormulaC9H13FN2OS
Molecular Weight216.28 g/mol
Exact Mass216.07
IUPAC Name4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCCCF)n1
InChIInChI=1S/C9H13FN2OS/c1-2-7-6-8(13)12-9(11-7)14-5-3-4-10/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyHCPDCAUHOMCFAG-UHFFFAOYSA-N
XLogP1.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.78
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 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one (CID 135439656) is 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCCCF)n1.
What is the InChIKey of 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is HCPDCAUHOMCFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2OS/c1-2-7-6-8(13)12-9(11-7)14-5-3-4-10/h6H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one?
4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 216.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-fluoropropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135439656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).