3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one

C12H20N2O2 — CID 63770600

IUPAC3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCC(C)O)c(C)n1
InChIInChI=1S/C12H20N2O2/c1-9-8-12(16)14(11(3)13-9)7-5-4-6-10(2)15/h8,10,15H,4-7H2,1-3H3
InChIKeySNEVDOLAWGHXMA-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.41
Rot. Bonds5

About 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one

3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 63770600) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one
PubChem CID63770600
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCC(C)O)c(C)n1
InChIInChI=1S/C12H20N2O2/c1-9-8-12(16)14(11(3)13-9)7-5-4-6-10(2)15/h8,10,15H,4-7H2,1-3H3
InChIKeySNEVDOLAWGHXMA-UHFFFAOYSA-N
XLogP1.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.41
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 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one (CID 63770600) is 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCCCC(C)O)c(C)n1.
What is the InChIKey of 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is SNEVDOLAWGHXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9-8-12(16)14(11(3)13-9)7-5-4-6-10(2)15/h8,10,15H,4-7H2,1-3H3.
What are the key properties of 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one?
3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 224.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxyhexyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63770600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).