4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one

C11H14IN3O2 — CID 136971150

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCOC3CCCC32)c1I
InChIInChI=1S/C11H14IN3O2/c12-9-10(13-6-14-11(9)16)15-4-5-17-8-3-1-2-7(8)15/h6-8H,1-5H2,(H,13,14,16)
InChIKeyAFYYMVYBXUVPHT-UHFFFAOYSA-N
MW347.16 g/mol
LogP1.13
Rot. Bonds1

About 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971150) has the molecular formula C11H14IN3O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971150
Molecular FormulaC11H14IN3O2
Molecular Weight347.16 g/mol
Exact Mass347.01
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCOC3CCCC32)c1I
InChIInChI=1S/C11H14IN3O2/c12-9-10(13-6-14-11(9)16)15-4-5-17-8-3-1-2-7(8)15/h6-8H,1-5H2,(H,13,14,16)
InChIKeyAFYYMVYBXUVPHT-UHFFFAOYSA-N
XLogP1.13
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 51.13
H-Bond Donors ≤ 51
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-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one (CID 136971150) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCOC3CCCC32)c1I.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is AFYYMVYBXUVPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O2/c12-9-10(13-6-14-11(9)16)15-4-5-17-8-3-1-2-7(8)15/h6-8H,1-5H2,(H,13,14,16).
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 347.16 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).