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

C17H29BrN2OS — CID 136900291

IUPAC5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C17H29BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-22-17-19-14(2)15(18)16(21)20-17/h3-13H2,1-2H3,(H,19,20,21)
InChIKeyMMLRHFFLEJDURE-UHFFFAOYSA-N
MW389.40 g/mol
LogP5.85
Rot. Bonds12

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

5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136900291) has the molecular formula C17H29BrN2OS and a molecular weight of 389.40 g/mol. Its IUPAC name is 5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136900291
Molecular FormulaC17H29BrN2OS
Molecular Weight389.40 g/mol
Exact Mass388.12
IUPAC Name5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C17H29BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-22-17-19-14(2)15(18)16(21)20-17/h3-13H2,1-2H3,(H,19,20,21)
InChIKeyMMLRHFFLEJDURE-UHFFFAOYSA-N
XLogP5.85
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.40
LogP ≤ 55.85
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-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one (CID 136900291) is 5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one is CCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MMLRHFFLEJDURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-22-17-19-14(2)15(18)16(21)20-17/h3-13H2,1-2H3,(H,19,20,21).
What are the key properties of 5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one?
5-bromo-2-dodecylsulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 389.40 g/mol, XLogP of 5.85, 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-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136900291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).