2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one

C13H22N2OS — CID 151217144

IUPAC2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nc(CCC)cc(=O)[nH]1
InChIInChI=1S/C13H22N2OS/c1-3-5-6-7-9-17-13-14-11(8-4-2)10-12(16)15-13/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyNLMMHSZCKMGUEM-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.39
Rot. Bonds8

About 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one

2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 151217144) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID151217144
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nc(CCC)cc(=O)[nH]1
InChIInChI=1S/C13H22N2OS/c1-3-5-6-7-9-17-13-14-11(8-4-2)10-12(16)15-13/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyNLMMHSZCKMGUEM-UHFFFAOYSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.39
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-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one (CID 151217144) is 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one is CCCCCCSc1nc(CCC)cc(=O)[nH]1.
What is the InChIKey of 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is NLMMHSZCKMGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-5-6-7-9-17-13-14-11(8-4-2)10-12(16)15-13/h10H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one?
2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 254.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 151217144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).