N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide

C15H16IN3O3 — CID 122304596

IUPACN-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide
SMILESCCOc1ncc(NC(=O)c2ccc(I)cc2)c(OCC)n1
InChIInChI=1S/C15H16IN3O3/c1-3-21-14-12(9-17-15(19-14)22-4-2)18-13(20)10-5-7-11(16)8-6-10/h5-9H,3-4H2,1-2H3,(H,18,20)
InChIKeyXRDIPJVIACJGDY-UHFFFAOYSA-N
MW413.22 g/mol
LogP3.13
Rot. Bonds6

About N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide

N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide (PubChem CID 122304596) has the molecular formula C15H16IN3O3 and a molecular weight of 413.22 g/mol. Its IUPAC name is N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide.

Molecular Properties

Compound NameN-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide
PubChem CID122304596
Molecular FormulaC15H16IN3O3
Molecular Weight413.22 g/mol
Exact Mass413.02
IUPAC NameN-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide
SMILESCCOc1ncc(NC(=O)c2ccc(I)cc2)c(OCC)n1
InChIInChI=1S/C15H16IN3O3/c1-3-21-14-12(9-17-15(19-14)22-4-2)18-13(20)10-5-7-11(16)8-6-10/h5-9H,3-4H2,1-2H3,(H,18,20)
InChIKeyXRDIPJVIACJGDY-UHFFFAOYSA-N
XLogP3.13
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-diethoxypyrimidin-5-yl)-4-(dimethylamino)benzamide
CID 122304435
3-bromo-N-(2,4-diethoxypyrimidin-5-yl)benzamide
CID 122304593
N-(2,4-diethoxypyrimidin-5-yl)-3-methoxybenzamide
CID 122304259
N-(2,4-diethoxypyrimidin-5-yl)-2-methylbenzamide
CID 122304252
N-(2,4-diethoxypyrimidin-5-yl)furan-2-carboxamide
CID 71807610
N-(2,4-diethoxypyrimidin-5-yl)-2-ethylbutanamide
CID 122304247
N-(2,4-diethoxypyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 122304461
1-(2,4-diethoxypyrimidin-5-yl)-3-(2-methylphenyl)urea
CID 71807618
N-(2,4-diethoxypyrimidin-5-yl)-1-methyl-2-oxopyridine-3-carboxamide
CID 122304384
N-(2,4-diethoxypyrimidin-5-yl)cyclobutanecarboxamide
CID 122304432
N-(2,4-diethoxypyrimidin-5-yl)-2-phenoxypropanamide
CID 122304288
2-(4-chlorophenoxy)-N-(2,4-diethoxypyrimidin-5-yl)acetamide
CID 122304290

Frequently Asked Questions

What is the IUPAC name of N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide?
The IUPAC name of N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide (CID 122304596) is N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide.
What is the SMILES notation for N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide?
The canonical SMILES for N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide is CCOc1ncc(NC(=O)c2ccc(I)cc2)c(OCC)n1.
What is the InChIKey of N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide?
The InChIKey is XRDIPJVIACJGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O3/c1-3-21-14-12(9-17-15(19-14)22-4-2)18-13(20)10-5-7-11(16)8-6-10/h5-9H,3-4H2,1-2H3,(H,18,20).
What are the key properties of N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide?
N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide has a molecular weight of 413.22 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-diethoxypyrimidin-5-yl)-4-iodobenzamide is sourced from PubChem (CID 122304596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).