3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one

C11H18N2O2 — CID 116622737

IUPAC3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
SMILESCC(C)CCOCCn1cnccc1=O
InChIInChI=1S/C11H18N2O2/c1-10(2)4-7-15-8-6-13-9-12-5-3-11(13)14/h3,5,9-10H,4,6-8H2,1-2H3
InChIKeyAFMYSGMQNRCETD-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.31
Rot. Bonds6

About 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one

3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one (PubChem CID 116622737) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
PubChem CID116622737
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
SMILESCC(C)CCOCCn1cnccc1=O
InChIInChI=1S/C11H18N2O2/c1-10(2)4-7-15-8-6-13-9-12-5-3-11(13)14/h3,5,9-10H,4,6-8H2,1-2H3
InChIKeyAFMYSGMQNRCETD-UHFFFAOYSA-N
XLogP1.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
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 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one (CID 116622737) is 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one is CC(C)CCOCCn1cnccc1=O.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The InChIKey is AFMYSGMQNRCETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(2)4-7-15-8-6-13-9-12-5-3-11(13)14/h3,5,9-10H,4,6-8H2,1-2H3.
What are the key properties of 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one has a molecular weight of 210.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 116622737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).