4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one

C11H14IN3O3 — CID 136954301

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC3(CC2)OCCO3)c1I
InChIInChI=1S/C11H14IN3O3/c12-8-9(13-7-14-10(8)16)15-3-1-11(2-4-15)17-5-6-18-11/h7H,1-6H2,(H,13,14,16)
InChIKeyLRBJNPSFLHKVBB-UHFFFAOYSA-N
MW363.16 g/mol
LogP0.72
Rot. Bonds1

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136954301) has the molecular formula C11H14IN3O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136954301
Molecular FormulaC11H14IN3O3
Molecular Weight363.16 g/mol
Exact Mass363.01
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC3(CC2)OCCO3)c1I
InChIInChI=1S/C11H14IN3O3/c12-8-9(13-7-14-10(8)16)15-3-1-11(2-4-15)17-5-6-18-11/h7H,1-6H2,(H,13,14,16)
InChIKeyLRBJNPSFLHKVBB-UHFFFAOYSA-N
XLogP0.72
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-(4-ethoxypiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136954311
5-iodo-4-(4-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957474
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrimidin-6-one
CID 136958019
5-chloro-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrimidin-6-one
CID 136973330
5-amino-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrimidin-6-one
CID 136973331
5-bromo-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1H-pyrimidin-6-one
CID 137015689
4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-iodo-1H-pyrimidin-6-one
CID 137015693

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one (CID 136954301) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC3(CC2)OCCO3)c1I.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LRBJNPSFLHKVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O3/c12-8-9(13-7-14-10(8)16)15-3-1-11(2-4-15)17-5-6-18-11/h7H,1-6H2,(H,13,14,16).
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136954301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).