6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one

C11H17ClN2O2 — CID 114584936

IUPAC6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCCCO
InChIInChI=1S/C11H17ClN2O2/c1-8(2)11-13-9(12)7-10(16)14(11)5-3-4-6-15/h7-8,15H,3-6H2,1-2H3
InChIKeyPYQWSHZKCSFLGC-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.79
Rot. Bonds5

About 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one

6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one (PubChem CID 114584936) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one
PubChem CID114584936
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCCCO
InChIInChI=1S/C11H17ClN2O2/c1-8(2)11-13-9(12)7-10(16)14(11)5-3-4-6-15/h7-8,15H,3-6H2,1-2H3
InChIKeyPYQWSHZKCSFLGC-UHFFFAOYSA-N
XLogP1.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.79
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 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one (CID 114584936) is 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCCCO.
What is the InChIKey of 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one?
The InChIKey is PYQWSHZKCSFLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-8(2)11-13-9(12)7-10(16)14(11)5-3-4-6-15/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one has a molecular weight of 244.72 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-hydroxybutyl)-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114584936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).