5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one

C10H13IN2O2 — CID 80691373

IUPAC5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
SMILESCC1(c2ncc(I)c(=O)[nH]2)CCCCO1
InChIInChI=1S/C10H13IN2O2/c1-10(4-2-3-5-15-10)9-12-6-7(11)8(14)13-9/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyROCPVFMRZMZRJM-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.79
Rot. Bonds1

About 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one

5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one (PubChem CID 80691373) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
PubChem CID80691373
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
SMILESCC1(c2ncc(I)c(=O)[nH]2)CCCCO1
InChIInChI=1S/C10H13IN2O2/c1-10(4-2-3-5-15-10)9-12-6-7(11)8(14)13-9/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyROCPVFMRZMZRJM-UHFFFAOYSA-N
XLogP1.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methyloxan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one (CID 80691373) is 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one is CC1(c2ncc(I)c(=O)[nH]2)CCCCO1.
What is the InChIKey of 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is ROCPVFMRZMZRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c1-10(4-2-3-5-15-10)9-12-6-7(11)8(14)13-9/h6H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one?
5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 320.13 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 80691373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).