3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide

C9H12IN3O2 — CID 66309489

IUPAC3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C9H12IN3O2/c1-12(2)8(14)3-4-13-6-11-5-7(10)9(13)15/h5-6H,3-4H2,1-2H3
InChIKeyJMFDSCOLLVHKMY-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.33
Rot. Bonds3

About 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide

3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide (PubChem CID 66309489) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
PubChem CID66309489
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C9H12IN3O2/c1-12(2)8(14)3-4-13-6-11-5-7(10)9(13)15/h5-6H,3-4H2,1-2H3
InChIKeyJMFDSCOLLVHKMY-UHFFFAOYSA-N
XLogP0.33
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.33
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 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide?
The IUPAC name of 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide (CID 66309489) is 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide is CN(C)C(=O)CCn1cncc(I)c1=O.
What is the InChIKey of 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide?
The InChIKey is JMFDSCOLLVHKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c1-12(2)8(14)3-4-13-6-11-5-7(10)9(13)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide?
3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide has a molecular weight of 321.12 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 66309489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).