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

C11H15IN2O2 — CID 136730205

IUPAC5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1nc(CC2CCCCO2)[nH]c(=O)c1I
InChIInChI=1S/C11H15IN2O2/c1-7-10(12)11(15)14-9(13-7)6-8-4-2-3-5-16-8/h8H,2-6H2,1H3,(H,13,14,15)
InChIKeyNWGSQLLWYGXZCY-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.79
Rot. Bonds2

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

5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 136730205) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID136730205
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1nc(CC2CCCCO2)[nH]c(=O)c1I
InChIInChI=1S/C11H15IN2O2/c1-7-10(12)11(15)14-9(13-7)6-8-4-2-3-5-16-8/h8H,2-6H2,1H3,(H,13,14,15)
InChIKeyNWGSQLLWYGXZCY-UHFFFAOYSA-N
XLogP1.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
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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Related Compounds

5-fluoro-4-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136228886
5-fluoro-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730197
4-hydroxy-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 104249142
5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 104249171
5-iodo-2-(oxolan-2-ylmethyl)-4-propyl-1H-pyrimidin-6-one
CID 136225500
5-iodo-4-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136225746
5-iodo-4-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136225793
4-ethyl-5-iodo-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136257403
4-amino-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730161
4-amino-5-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730163
4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730171
4-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730177

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one (CID 136730205) is 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one is Cc1nc(CC2CCCCO2)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is NWGSQLLWYGXZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c1-7-10(12)11(15)14-9(13-7)6-8-4-2-3-5-16-8/h8H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 334.16 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136730205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).