5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one

C11H15IN2O2 — CID 114676078

IUPAC5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one
SMILESCC1CCCCC1Oc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H15IN2O2/c1-7-4-2-3-5-8(7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeyDMBZJQLUEKPUPE-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.33
Rot. Bonds2

About 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one

5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one (PubChem CID 114676078) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one
PubChem CID114676078
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one
SMILESCC1CCCCC1Oc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H15IN2O2/c1-7-4-2-3-5-8(7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeyDMBZJQLUEKPUPE-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one (CID 114676078) is 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one is CC1CCCCC1Oc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one?
The InChIKey is DMBZJQLUEKPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c1-7-4-2-3-5-8(7)16-11-9(12)10(15)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one?
5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one has a molecular weight of 334.16 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methylcyclohexyl)oxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114676078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).