7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine

C16H20IN3O2 — CID 155437271

IUPAC7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine
SMILESCCC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1I
InChIInChI=1S/C16H20IN3O2/c1-4-10(2)22-13-11(17)5-20-6-12(18-14(20)19-13)16-7-15(3,8-16)21-9-16/h5-6,10H,4,7-9H2,1-3H3
InChIKeyCIAZHSJUQFEREW-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.33
Rot. Bonds4

About 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine

7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine (PubChem CID 155437271) has the molecular formula C16H20IN3O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine
PubChem CID155437271
Molecular FormulaC16H20IN3O2
Molecular Weight413.26 g/mol
Exact Mass413.06
IUPAC Name7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine
SMILESCCC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1I
InChIInChI=1S/C16H20IN3O2/c1-4-10(2)22-13-11(17)5-20-6-12(18-14(20)19-13)16-7-15(3,8-16)21-9-16/h5-6,10H,4,7-9H2,1-3H3
InChIKeyCIAZHSJUQFEREW-UHFFFAOYSA-N
XLogP3.33
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine?
The IUPAC name of 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine (CID 155437271) is 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine?
The canonical SMILES for 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine is CCC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1I.
What is the InChIKey of 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine?
The InChIKey is CIAZHSJUQFEREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3O2/c1-4-10(2)22-13-11(17)5-20-6-12(18-14(20)19-13)16-7-15(3,8-16)21-9-16/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine?
7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine has a molecular weight of 413.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-6-iodo-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 155437271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).