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

C20H35BrN2OS — CID 72698178

IUPAC5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C20H35BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20-22-17-18(21)19(24)23-20/h17H,2-16H2,1H3,(H,22,23,24)
InChIKeyFKFREQATZGAABI-UHFFFAOYSA-N
MW431.48 g/mol
LogP7.11
Rot. Bonds16

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

5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one (PubChem CID 72698178) has the molecular formula C20H35BrN2OS and a molecular weight of 431.48 g/mol. Its IUPAC name is 5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one
PubChem CID72698178
Molecular FormulaC20H35BrN2OS
Molecular Weight431.48 g/mol
Exact Mass430.17
IUPAC Name5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C20H35BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20-22-17-18(21)19(24)23-20/h17H,2-16H2,1H3,(H,22,23,24)
InChIKeyFKFREQATZGAABI-UHFFFAOYSA-N
XLogP7.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 57.11
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-hexadecylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one (CID 72698178) is 5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is FKFREQATZGAABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20-22-17-18(21)19(24)23-20/h17H,2-16H2,1H3,(H,22,23,24).
What are the key properties of 5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one?
5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 431.48 g/mol, XLogP of 7.11, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexadecylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72698178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).