6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine

C17H22IN3O3 — CID 164554939

IUPAC6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine
SMILESCOCC12CCC(c3cn4cc(I)c(OC(C)C)nc4n3)(CO1)C2
InChIInChI=1S/C17H22IN3O3/c1-11(2)24-14-12(18)6-21-7-13(19-15(21)20-14)16-4-5-17(8-16,10-22-3)23-9-16/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyOVPSWWHKEHQSSK-UHFFFAOYSA-N
MW443.29 g/mol
LogP2.96
Rot. Bonds5

About 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine

6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine (PubChem CID 164554939) has the molecular formula C17H22IN3O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine
PubChem CID164554939
Molecular FormulaC17H22IN3O3
Molecular Weight443.29 g/mol
Exact Mass443.07
IUPAC Name6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine
SMILESCOCC12CCC(c3cn4cc(I)c(OC(C)C)nc4n3)(CO1)C2
InChIInChI=1S/C17H22IN3O3/c1-11(2)24-14-12(18)6-21-7-13(19-15(21)20-14)16-4-5-17(8-16,10-22-3)23-9-16/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyOVPSWWHKEHQSSK-UHFFFAOYSA-N
XLogP2.96
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine?
The IUPAC name of 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine (CID 164554939) is 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine?
The canonical SMILES for 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine is COCC12CCC(c3cn4cc(I)c(OC(C)C)nc4n3)(CO1)C2.
What is the InChIKey of 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine?
The InChIKey is OVPSWWHKEHQSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3O3/c1-11(2)24-14-12(18)6-21-7-13(19-15(21)20-14)16-4-5-17(8-16,10-22-3)23-9-16/h6-7,11H,4-5,8-10H2,1-3H3.
What are the key properties of 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine?
6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine has a molecular weight of 443.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[1-(methoxymethyl)-2-oxabicyclo[2.2.1]heptan-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 164554939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).