5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one

C19H33BrN2OS — CID 136900292

IUPAC5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C19H33BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-19-21-16(2)17(20)18(23)22-19/h3-15H2,1-2H3,(H,21,22,23)
InChIKeyQVQMDXFIYFZBAH-UHFFFAOYSA-N
MW417.46 g/mol
LogP6.63
Rot. Bonds14

About 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one (PubChem CID 136900292) has the molecular formula C19H33BrN2OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one
PubChem CID136900292
Molecular FormulaC19H33BrN2OS
Molecular Weight417.46 g/mol
Exact Mass416.15
IUPAC Name5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C19H33BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-19-21-16(2)17(20)18(23)22-19/h3-15H2,1-2H3,(H,21,22,23)
InChIKeyQVQMDXFIYFZBAH-UHFFFAOYSA-N
XLogP6.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 56.63
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-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one (CID 136900292) is 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is QVQMDXFIYFZBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-19-21-16(2)17(20)18(23)22-19/h3-15H2,1-2H3,(H,21,22,23).
What are the key properties of 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 417.46 g/mol, XLogP of 6.63, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-tetradecylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136900292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).