4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one

C12H17IN4O — CID 136956464

IUPAC4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCCC23)c1I
InChIInChI=1S/C12H17IN4O/c13-10-11(14-7-15-12(10)18)16-8-4-6-17-5-2-1-3-9(8)17/h7-9H,1-6H2,(H2,14,15,16,18)
InChIKeyQEVOXCDHTDWKLB-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.41
Rot. Bonds2

About 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one

4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956464) has the molecular formula C12H17IN4O and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136956464
Molecular FormulaC12H17IN4O
Molecular Weight360.20 g/mol
Exact Mass360.04
IUPAC Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCCC23)c1I
InChIInChI=1S/C12H17IN4O/c13-10-11(14-7-15-12(10)18)16-8-4-6-17-5-2-1-3-9(8)17/h7-9H,1-6H2,(H2,14,15,16,18)
InChIKeyQEVOXCDHTDWKLB-UHFFFAOYSA-N
XLogP1.41
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one (CID 136956464) is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCN3CCCCC23)c1I.
What is the InChIKey of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is QEVOXCDHTDWKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O/c13-10-11(14-7-15-12(10)18)16-8-4-6-17-5-2-1-3-9(8)17/h7-9H,1-6H2,(H2,14,15,16,18).
What are the key properties of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one?
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 360.20 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).