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

C8H11ClN2O3 — CID 114582141

IUPAC6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCOCCO
InChIInChI=1S/C8H11ClN2O3/c9-7-5-8(13)11(6-10-7)1-3-14-4-2-12/h5-6,12H,1-4H2
InChIKeyCTEJJMGQJQWKHH-UHFFFAOYSA-N
MW218.64 g/mol
LogP-0.09
Rot. Bonds5

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

6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one (PubChem CID 114582141) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one
PubChem CID114582141
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCOCCO
InChIInChI=1S/C8H11ClN2O3/c9-7-5-8(13)11(6-10-7)1-3-14-4-2-12/h5-6,12H,1-4H2
InChIKeyCTEJJMGQJQWKHH-UHFFFAOYSA-N
XLogP-0.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 5-0.09
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one (CID 114582141) is 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one is O=c1cc(Cl)ncn1CCOCCO.
What is the InChIKey of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one?
The InChIKey is CTEJJMGQJQWKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3/c9-7-5-8(13)11(6-10-7)1-3-14-4-2-12/h5-6,12H,1-4H2.
What are the key properties of 6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one?
6-chloro-3-[2-(2-hydroxyethoxy)ethyl]pyrimidin-4-one has a molecular weight of 218.64 g/mol, XLogP of -0.09, 5 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]pyrimidin-4-one is sourced from PubChem (CID 114582141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).