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

C16H27BrN2OS — CID 72698176

IUPAC5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C16H27BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-16-18-13-14(17)15(20)19-16/h13H,2-12H2,1H3,(H,18,19,20)
InChIKeyPJRRUDFNPFVCGP-UHFFFAOYSA-N
MW375.38 g/mol
LogP5.55
Rot. Bonds12

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

5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one (PubChem CID 72698176) has the molecular formula C16H27BrN2OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one
PubChem CID72698176
Molecular FormulaC16H27BrN2OS
Molecular Weight375.38 g/mol
Exact Mass374.10
IUPAC Name5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C16H27BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-16-18-13-14(17)15(20)19-16/h13H,2-12H2,1H3,(H,18,19,20)
InChIKeyPJRRUDFNPFVCGP-UHFFFAOYSA-N
XLogP5.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 55.55
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-dodecylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one (CID 72698176) is 5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is PJRRUDFNPFVCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-16-18-13-14(17)15(20)19-16/h13H,2-12H2,1H3,(H,18,19,20).
What are the key properties of 5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one?
5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 375.38 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-dodecylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72698176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).