3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one

C11H18N2O2 — CID 107705037

IUPAC3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCCCO)cn1
InChIInChI=1S/C11H18N2O2/c1-10-8-11(15)13(9-12-10)6-4-2-3-5-7-14/h8-9,14H,2-7H2,1H3
InChIKeyDHUJHFHKLLXMNR-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.10
Rot. Bonds6

About 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one

3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one (PubChem CID 107705037) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one
PubChem CID107705037
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCCCO)cn1
InChIInChI=1S/C11H18N2O2/c1-10-8-11(15)13(9-12-10)6-4-2-3-5-7-14/h8-9,14H,2-7H2,1H3
InChIKeyDHUJHFHKLLXMNR-UHFFFAOYSA-N
XLogP1.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.10
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-(6-hydroxyhexyl)-6-methylpyrimidin-4-one?
The IUPAC name of 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one (CID 107705037) is 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCCCCCO)cn1.
What is the InChIKey of 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one?
The InChIKey is DHUJHFHKLLXMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10-8-11(15)13(9-12-10)6-4-2-3-5-7-14/h8-9,14H,2-7H2,1H3.
What are the key properties of 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one?
3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one has a molecular weight of 210.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxyhexyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 107705037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).