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

C18H31BrN2OS — CID 72698177

IUPAC5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C18H31BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-18-20-15-16(19)17(22)21-18/h15H,2-14H2,1H3,(H,20,21,22)
InChIKeyLLKGQFGCYPVOAP-UHFFFAOYSA-N
MW403.43 g/mol
LogP6.33
Rot. Bonds14

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

5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one (PubChem CID 72698177) has the molecular formula C18H31BrN2OS and a molecular weight of 403.43 g/mol. Its IUPAC name is 5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one
PubChem CID72698177
Molecular FormulaC18H31BrN2OS
Molecular Weight403.43 g/mol
Exact Mass402.13
IUPAC Name5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C18H31BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-18-20-15-16(19)17(22)21-18/h15H,2-14H2,1H3,(H,20,21,22)
InChIKeyLLKGQFGCYPVOAP-UHFFFAOYSA-N
XLogP6.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.33
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-tetradecylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one (CID 72698177) is 5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LLKGQFGCYPVOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-18-20-15-16(19)17(22)21-18/h15H,2-14H2,1H3,(H,20,21,22).
What are the key properties of 5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one?
5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 403.43 g/mol, XLogP of 6.33, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tetradecylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72698177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).