5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one

C10H13IN2O2 — CID 66310337

IUPAC5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CC1CCCCO1
InChIInChI=1S/C10H13IN2O2/c11-9-5-12-7-13(10(9)14)6-8-3-1-2-4-15-8/h5,7-8H,1-4,6H2
InChIKeyQMALFPSSVALJCY-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.42
Rot. Bonds2

About 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one

5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one (PubChem CID 66310337) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one
PubChem CID66310337
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CC1CCCCO1
InChIInChI=1S/C10H13IN2O2/c11-9-5-12-7-13(10(9)14)6-8-3-1-2-4-15-8/h5,7-8H,1-4,6H2
InChIKeyQMALFPSSVALJCY-UHFFFAOYSA-N
XLogP1.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.42
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-3-(oxan-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one (CID 66310337) is 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one is O=c1c(I)cncn1CC1CCCCO1.
What is the InChIKey of 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one?
The InChIKey is QMALFPSSVALJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c11-9-5-12-7-13(10(9)14)6-8-3-1-2-4-15-8/h5,7-8H,1-4,6H2.
What are the key properties of 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one?
5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one has a molecular weight of 320.13 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(oxan-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66310337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).