3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one

C13H17IN2O — CID 79562418

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1CC2CCC1C2
InChIInChI=1S/C13H17IN2O/c1-8-15-6-12(14)13(17)16(8)7-11-5-9-2-3-10(11)4-9/h6,9-11H,2-5,7H2,1H3
InChIKeyMTNMLGXROCCEAJ-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.59
Rot. Bonds2

About 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one

3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 79562418) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID79562418
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1CC2CCC1C2
InChIInChI=1S/C13H17IN2O/c1-8-15-6-12(14)13(17)16(8)7-11-5-9-2-3-10(11)4-9/h6,9-11H,2-5,7H2,1H3
InChIKeyMTNMLGXROCCEAJ-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
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 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one (CID 79562418) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is MTNMLGXROCCEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-8-15-6-12(14)13(17)16(8)7-11-5-9-2-3-10(11)4-9/h6,9-11H,2-5,7H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one?
3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 344.20 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 79562418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).