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

C13H17IN2O2 — CID 136730225

IUPAC4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC2CCCCO2)nc(C2CC2)c1I
InChIInChI=1S/C13H17IN2O2/c14-11-12(8-4-5-8)15-10(16-13(11)17)7-9-3-1-2-6-18-9/h8-9H,1-7H2,(H,15,16,17)
InChIKeyAZKRMLJKLDHWSR-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.36
Rot. Bonds3

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

4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 136730225) has the molecular formula C13H17IN2O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID136730225
Molecular FormulaC13H17IN2O2
Molecular Weight360.20 g/mol
Exact Mass360.03
IUPAC Name4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC2CCCCO2)nc(C2CC2)c1I
InChIInChI=1S/C13H17IN2O2/c14-11-12(8-4-5-8)15-10(16-13(11)17)7-9-3-1-2-6-18-9/h8-9H,1-7H2,(H,15,16,17)
InChIKeyAZKRMLJKLDHWSR-UHFFFAOYSA-N
XLogP2.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.36
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

2-(oxan-2-ylmethyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136964507
4-(2-methylpropyl)-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136964515
2-(oxan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477343
4-[(cyclopropylamino)methyl]-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136852169
7,7-dimethyl-2-(oxan-2-ylmethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 50958650
5-(2-fluorophenyl)-4-hydroxy-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 79435153
6-(oxolan-2-ylmethyl)-1-pentan-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135518148
6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid
CID 103436201
8-(oxolan-2-ylmethyl)-7H-purine
CID 114402512
4-cyclopentyl-5-iodo-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729854
5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754599
5-iodo-2-(oxan-2-ylmethyl)-6-propylpyrimidin-4-amine
CID 113391678

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one (CID 136730225) is 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CC2CCCCO2)nc(C2CC2)c1I.
What is the InChIKey of 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is AZKRMLJKLDHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2/c14-11-12(8-4-5-8)15-10(16-13(11)17)7-9-3-1-2-6-18-9/h8-9H,1-7H2,(H,15,16,17).
What are the key properties of 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 360.20 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136730225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).