5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one

C11H15IN2O2 — CID 106801814

IUPAC5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one
SMILESCCC(=O)CCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H15IN2O2/c1-3-9(15)5-4-6-14-8(2)13-7-10(12)11(14)16/h7H,3-6H2,1-2H3
InChIKeyNGVNWGSJPVOHDE-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.92
Rot. Bonds5

About 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one

5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one (PubChem CID 106801814) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one
PubChem CID106801814
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one
SMILESCCC(=O)CCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H15IN2O2/c1-3-9(15)5-4-6-14-8(2)13-7-10(12)11(14)16/h7H,3-6H2,1-2H3
InChIKeyNGVNWGSJPVOHDE-UHFFFAOYSA-N
XLogP1.92
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one (CID 106801814) is 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one is CCC(=O)CCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one?
The InChIKey is NGVNWGSJPVOHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c1-3-9(15)5-4-6-14-8(2)13-7-10(12)11(14)16/h7H,3-6H2,1-2H3.
What are the key properties of 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one?
5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one has a molecular weight of 334.16 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-(4-oxohexyl)pyrimidin-4-one is sourced from PubChem (CID 106801814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).