6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one

C11H17ClN2O3 — CID 114584888

IUPAC6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCOCCO
InChIInChI=1S/C11H17ClN2O3/c1-8(2)11-13-9(12)7-10(16)14(11)3-5-17-6-4-15/h7-8,15H,3-6H2,1-2H3
InChIKeyZRLIHAPITHGNJR-UHFFFAOYSA-N
MW260.72 g/mol
LogP1.03
Rot. Bonds6

About 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one

6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one (PubChem CID 114584888) has the molecular formula C11H17ClN2O3 and a molecular weight of 260.72 g/mol. Its IUPAC name is 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one
PubChem CID114584888
Molecular FormulaC11H17ClN2O3
Molecular Weight260.72 g/mol
Exact Mass260.09
IUPAC Name6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCOCCO
InChIInChI=1S/C11H17ClN2O3/c1-8(2)11-13-9(12)7-10(16)14(11)3-5-17-6-4-15/h7-8,15H,3-6H2,1-2H3
InChIKeyZRLIHAPITHGNJR-UHFFFAOYSA-N
XLogP1.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114584828
6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one
CID 114584966
6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584806
3-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-methylpropanamide
CID 114585014
6-chloro-3-ethyl-2-propan-2-ylpyrimidin-4-one
CID 114584956
3-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114585015
6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114210085
6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
CID 114581731
6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one
CID 114584954
6-chloro-3-(3-chloro-2-methylprop-2-enyl)-2-propan-2-ylpyrimidin-4-one
CID 106439758
6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584994
6-chloro-3-[2-(2-methylpyrazol-3-yl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 103013478

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one (CID 114584888) is 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCOCCO.
What is the InChIKey of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one?
The InChIKey is ZRLIHAPITHGNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3/c1-8(2)11-13-9(12)7-10(16)14(11)3-5-17-6-4-15/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one has a molecular weight of 260.72 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114584888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).