6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide

C9H12IN3O2 — CID 137429718

IUPAC6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide
SMILESCC(C)NCc1ncc(C(=O)I)c(=O)[nH]1
InChIInChI=1S/C9H12IN3O2/c1-5(2)11-4-7-12-3-6(8(10)14)9(15)13-7/h3,5,11H,4H2,1-2H3,(H,12,13,15)
InChIKeyIESDXDJHHYBDEQ-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.84
Rot. Bonds4

About 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide

6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide (PubChem CID 137429718) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide.

Molecular Properties

Compound Name6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide
PubChem CID137429718
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide
SMILESCC(C)NCc1ncc(C(=O)I)c(=O)[nH]1
InChIInChI=1S/C9H12IN3O2/c1-5(2)11-4-7-12-3-6(8(10)14)9(15)13-7/h3,5,11H,4H2,1-2H3,(H,12,13,15)
InChIKeyIESDXDJHHYBDEQ-UHFFFAOYSA-N
XLogP0.84
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide?
The IUPAC name of 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide (CID 137429718) is 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide.
What is the SMILES notation for 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide?
The canonical SMILES for 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide is CC(C)NCc1ncc(C(=O)I)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide?
The InChIKey is IESDXDJHHYBDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c1-5(2)11-4-7-12-3-6(8(10)14)9(15)13-7/h3,5,11H,4H2,1-2H3,(H,12,13,15).
What are the key properties of 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide?
6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide has a molecular weight of 321.12 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-5-carbonyl iodide is sourced from PubChem (CID 137429718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).