5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one

C11H17IN2O2 — CID 103036348

IUPAC5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one
SMILESCOC(C)(C)CCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H17IN2O2/c1-8-13-7-9(12)10(15)14(8)6-5-11(2,3)16-4/h7H,5-6H2,1-4H3
InChIKeyPWFHPKWLSBYRFJ-UHFFFAOYSA-N
MW336.17 g/mol
LogP1.97
Rot. Bonds4

About 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one

5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one (PubChem CID 103036348) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one
PubChem CID103036348
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Name5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one
SMILESCOC(C)(C)CCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H17IN2O2/c1-8-13-7-9(12)10(15)14(8)6-5-11(2,3)16-4/h7H,5-6H2,1-4H3
InChIKeyPWFHPKWLSBYRFJ-UHFFFAOYSA-N
XLogP1.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-2-methyl-3-(2-methylpentyl)pyrimidin-4-one
CID 66339832
5-Iodo-2-methyl-3-(3-methylbutyl)pyrimidin-4-one
CID 66340470
5-Iodo-2-methyl-3-(2-methylbutyl)pyrimidin-4-one
CID 66340918
3-Butyl-5-iodo-2-methylpyrimidin-4-one
CID 66341139
3-(3,3-Dimethylbutyl)-5-iodo-2-methylpyrimidin-4-one
CID 66341836
5-Iodo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one
CID 66342475
5-Iodo-3-(methoxymethyl)-2-methylpyrimidin-4-one
CID 66342487
3-(3-Ethoxypropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66342710
3-(3-Hydroxy-3-methylbutyl)-5-iodopyrimidin-4-one
CID 79359552
3-(3-Hydroxy-3-methylbutyl)-5-iodo-2-methylpyrimidin-4-one
CID 79359884
5-Iodo-2-methyl-3-(3-methyl-2-oxobutyl)pyrimidin-4-one
CID 79395672
3-(2-Ethylbutyl)-5-iodo-2-methylpyrimidin-4-one
CID 82929736

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one (CID 103036348) is 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one is COC(C)(C)CCn1c(C)ncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one?
The InChIKey is PWFHPKWLSBYRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2/c1-8-13-7-9(12)10(15)14(8)6-5-11(2,3)16-4/h7H,5-6H2,1-4H3.
What are the key properties of 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one?
5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one has a molecular weight of 336.17 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3-methoxy-3-methylbutyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 103036348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).