5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one

C10H15IN2O3 — CID 106666431

IUPAC5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCOC(C)(C)CCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15IN2O3/c1-10(2,15-3)4-5-16-9-7(11)8(14)12-6-13-9/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyNCHMYEYLYHWQFG-UHFFFAOYSA-N
MW338.15 g/mol
LogP1.57
Rot. Bonds5

About 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one

5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one (PubChem CID 106666431) has the molecular formula C10H15IN2O3 and a molecular weight of 338.15 g/mol. Its IUPAC name is 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
PubChem CID106666431
Molecular FormulaC10H15IN2O3
Molecular Weight338.15 g/mol
Exact Mass338.01
IUPAC Name5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
SMILESCOC(C)(C)CCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15IN2O3/c1-10(2,15-3)4-5-16-9-7(11)8(14)12-6-13-9/h6H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyNCHMYEYLYHWQFG-UHFFFAOYSA-N
XLogP1.57
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983147
5-iodo-4-[2-(3-methoxypropoxy)ethoxy]-1H-pyrimidin-6-one
CID 103179376
5-iodo-4-(2-methylpentoxy)-1H-pyrimidin-6-one
CID 103284599
5-iodo-4-[3-(2-methoxyethoxy)propoxy]-1H-pyrimidin-6-one
CID 103404135
4-(1-ethoxypropan-2-yloxy)-5-iodo-1H-pyrimidin-6-one
CID 103489529
4-(2-cyclopropylethoxy)-5-iodo-1H-pyrimidin-6-one
CID 106203666
5-iodo-4-[2-(2-methylpropoxy)ethoxy]-1H-pyrimidin-6-one
CID 106448547
5-chloro-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106666423
5-bromo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106666427
5-amino-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106669382
4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one
CID 106669388
4-(2-amino-2-methylbutoxy)-5-iodo-1H-pyrimidin-6-one
CID 114586493

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one (CID 106666431) is 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one is COC(C)(C)CCOc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
The InChIKey is NCHMYEYLYHWQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O3/c1-10(2,15-3)4-5-16-9-7(11)8(14)12-6-13-9/h6H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one?
5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one has a molecular weight of 338.15 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methoxy-3-methylbutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 106666431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).