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

C11H17IN2O2 — CID 66309075

IUPAC5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
SMILESCC(C)CCOCCn1cncc(I)c1=O
InChIInChI=1S/C11H17IN2O2/c1-9(2)3-5-16-6-4-14-8-13-7-10(12)11(14)15/h7-9H,3-6H2,1-2H3
InChIKeyBQNRPNRISZYSGP-UHFFFAOYSA-N
MW336.17 g/mol
LogP1.91
Rot. Bonds6

About 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one

5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one (PubChem CID 66309075) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
PubChem CID66309075
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Name5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
SMILESCC(C)CCOCCn1cncc(I)c1=O
InChIInChI=1S/C11H17IN2O2/c1-9(2)3-5-16-6-4-14-8-13-7-10(12)11(14)15/h7-9H,3-6H2,1-2H3
InChIKeyBQNRPNRISZYSGP-UHFFFAOYSA-N
XLogP1.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one (CID 66309075) is 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one is CC(C)CCOCCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The InChIKey is BQNRPNRISZYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2/c1-9(2)3-5-16-6-4-14-8-13-7-10(12)11(14)15/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one has a molecular weight of 336.17 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66309075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).