3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one

C14H23ClN2O4 — CID 114582348

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one
SMILESCCCCOCCOCCOCCn1cnc(Cl)cc1=O
InChIInChI=1S/C14H23ClN2O4/c1-2-3-5-19-7-9-21-10-8-20-6-4-17-12-16-13(15)11-14(17)18/h11-12H,2-10H2,1H3
InChIKeyJWZSJHNESOJMBX-UHFFFAOYSA-N
MW318.80 g/mol
LogP1.75
Rot. Bonds12

About 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one

3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one (PubChem CID 114582348) has the molecular formula C14H23ClN2O4 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one
PubChem CID114582348
Molecular FormulaC14H23ClN2O4
Molecular Weight318.80 g/mol
Exact Mass318.13
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one
SMILESCCCCOCCOCCOCCn1cnc(Cl)cc1=O
InChIInChI=1S/C14H23ClN2O4/c1-2-3-5-19-7-9-21-10-8-20-6-4-17-12-16-13(15)11-14(17)18/h11-12H,2-10H2,1H3
InChIKeyJWZSJHNESOJMBX-UHFFFAOYSA-N
XLogP1.75
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one (CID 114582348) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one is CCCCOCCOCCOCCn1cnc(Cl)cc1=O.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one?
The InChIKey is JWZSJHNESOJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O4/c1-2-3-5-19-7-9-21-10-8-20-6-4-17-12-16-13(15)11-14(17)18/h11-12H,2-10H2,1H3.
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one?
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one has a molecular weight of 318.80 g/mol, XLogP of 1.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).