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

C13H21ClN2O2 — CID 114584828

IUPAC3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
SMILESCCCCOCCn1c(C(C)C)nc(Cl)cc1=O
InChIInChI=1S/C13H21ClN2O2/c1-4-5-7-18-8-6-16-12(17)9-11(14)15-13(16)10(2)3/h9-10H,4-8H2,1-3H3
InChIKeyPBYHAOFEWYYZIH-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.84
Rot. Bonds7

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

3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one (PubChem CID 114584828) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
PubChem CID114584828
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
SMILESCCCCOCCn1c(C(C)C)nc(Cl)cc1=O
InChIInChI=1S/C13H21ClN2O2/c1-4-5-7-18-8-6-16-12(17)9-11(14)15-13(16)10(2)3/h9-10H,4-8H2,1-3H3
InChIKeyPBYHAOFEWYYZIH-UHFFFAOYSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one (CID 114584828) is 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one is CCCCOCCn1c(C(C)C)nc(Cl)cc1=O.
What is the InChIKey of 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
The InChIKey is PBYHAOFEWYYZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-4-5-7-18-8-6-16-12(17)9-11(14)15-13(16)10(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one?
3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one has a molecular weight of 272.78 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114584828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).