5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one

C14H23BrN2OS — CID 72698037

IUPAC5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C14H23BrN2OS/c1-2-3-4-5-6-7-8-9-10-19-14-16-11-12(15)13(18)17-14/h11H,2-10H2,1H3,(H,16,17,18)
InChIKeyDGOAMBOAEOBMSN-UHFFFAOYSA-N
MW347.32 g/mol
LogP4.77
Rot. Bonds10

About 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one

5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one (PubChem CID 72698037) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one
PubChem CID72698037
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC Name5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C14H23BrN2OS/c1-2-3-4-5-6-7-8-9-10-19-14-16-11-12(15)13(18)17-14/h11H,2-10H2,1H3,(H,16,17,18)
InChIKeyDGOAMBOAEOBMSN-UHFFFAOYSA-N
XLogP4.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.77
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 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one (CID 72698037) is 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCCCSc1ncc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DGOAMBOAEOBMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c1-2-3-4-5-6-7-8-9-10-19-14-16-11-12(15)13(18)17-14/h11H,2-10H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one?
5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 347.32 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-decylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72698037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).