1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one

C11H14IN3O2 — CID 58464081

IUPAC1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one
SMILESCOC1C(=O)N(c2ncc(I)cn2)CC1(C)C
InChIInChI=1S/C11H14IN3O2/c1-11(2)6-15(9(16)8(11)17-3)10-13-4-7(12)5-14-10/h4-5,8H,6H2,1-3H3
InChIKeySEMREVIJFYUCBX-UHFFFAOYSA-N
MW347.16 g/mol
LogP1.47
Rot. Bonds2

About 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one

1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one (PubChem CID 58464081) has the molecular formula C11H14IN3O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one
PubChem CID58464081
Molecular FormulaC11H14IN3O2
Molecular Weight347.16 g/mol
Exact Mass347.01
IUPAC Name1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one
SMILESCOC1C(=O)N(c2ncc(I)cn2)CC1(C)C
InChIInChI=1S/C11H14IN3O2/c1-11(2)6-15(9(16)8(11)17-3)10-13-4-7(12)5-14-10/h4-5,8H,6H2,1-3H3
InChIKeySEMREVIJFYUCBX-UHFFFAOYSA-N
XLogP1.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 51.47
H-Bond Donors ≤ 50
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 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one (CID 58464081) is 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one is COC1C(=O)N(c2ncc(I)cn2)CC1(C)C.
What is the InChIKey of 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one?
The InChIKey is SEMREVIJFYUCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O2/c1-11(2)6-15(9(16)8(11)17-3)10-13-4-7(12)5-14-10/h4-5,8H,6H2,1-3H3.
What are the key properties of 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one?
1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one has a molecular weight of 347.16 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 58464081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).