5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one

C11H17BrN2O2 — CID 107705159

IUPAC5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCCCCO
InChIInChI=1S/C11H17BrN2O2/c1-9-13-8-10(12)11(16)14(9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3
InChIKeyNSMQIQHUJIPHJC-UHFFFAOYSA-N
MW289.17 g/mol
LogP1.87
Rot. Bonds6

About 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one

5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one (PubChem CID 107705159) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one
PubChem CID107705159
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCCCCO
InChIInChI=1S/C11H17BrN2O2/c1-9-13-8-10(12)11(16)14(9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3
InChIKeyNSMQIQHUJIPHJC-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one (CID 107705159) is 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCCCCCO.
What is the InChIKey of 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one?
The InChIKey is NSMQIQHUJIPHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-9-13-8-10(12)11(16)14(9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3.
What are the key properties of 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one?
5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one has a molecular weight of 289.17 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 107705159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).