5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one

C10H13IN2O3 — CID 114676121

IUPAC5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC2CCCCO2)c1I
InChIInChI=1S/C10H13IN2O3/c11-8-9(14)12-6-13-10(8)16-5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,12,13,14)
InChIKeyXIZXPBFBTRRYDP-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.32
Rot. Bonds3

About 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one

5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one (PubChem CID 114676121) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one
PubChem CID114676121
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC2CCCCO2)c1I
InChIInChI=1S/C10H13IN2O3/c11-8-9(14)12-6-13-10(8)16-5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,12,13,14)
InChIKeyXIZXPBFBTRRYDP-UHFFFAOYSA-N
XLogP1.32
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.32
H-Bond Donors ≤ 51
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-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one (CID 114676121) is 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC2CCCCO2)c1I.
What is the InChIKey of 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one?
The InChIKey is XIZXPBFBTRRYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c11-8-9(14)12-6-13-10(8)16-5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,12,13,14).
What are the key properties of 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one?
5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one has a molecular weight of 336.13 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(oxan-2-ylmethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).