2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide

C21H16IN5O2 — CID 122312575

IUPAC2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCc1nccn1-c1cc(Oc2ccc(NC(=O)c3ccccc3I)cc2)ncn1
InChIInChI=1S/C21H16IN5O2/c1-14-23-10-11-27(14)19-12-20(25-13-24-19)29-16-8-6-15(7-9-16)26-21(28)17-4-2-3-5-18(17)22/h2-13H,1H3,(H,26,28)
InChIKeyIZKDBFMMLBVRFW-UHFFFAOYSA-N
MW497.30 g/mol
LogP4.62
Rot. Bonds5

About 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide

2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (PubChem CID 122312575) has the molecular formula C21H16IN5O2 and a molecular weight of 497.30 g/mol. Its IUPAC name is 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
PubChem CID122312575
Molecular FormulaC21H16IN5O2
Molecular Weight497.30 g/mol
Exact Mass497.03
IUPAC Name2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCc1nccn1-c1cc(Oc2ccc(NC(=O)c3ccccc3I)cc2)ncn1
InChIInChI=1S/C21H16IN5O2/c1-14-23-10-11-27(14)19-12-20(25-13-24-19)29-16-8-6-15(7-9-16)26-21(28)17-4-2-3-5-18(17)22/h2-13H,1H3,(H,26,28)
InChIKeyIZKDBFMMLBVRFW-UHFFFAOYSA-N
XLogP4.62
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312242
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide
CID 122314087
2,5-dichloro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-3-carboxamide
CID 122312491
3,4-dimethyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312229
2-methyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122312432
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-phenyltriazole-4-carboxamide
CID 122312385
4-(dimethylamino)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312439
(E)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-phenylprop-2-enamide
CID 122312260
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-pentoxybenzamide
CID 122312480
2-chloro-N-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122306527
1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122312308
1-(3-fluoro-4-methylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122312314

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (CID 122312575) is 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is Cc1nccn1-c1cc(Oc2ccc(NC(=O)c3ccccc3I)cc2)ncn1.
What is the InChIKey of 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The InChIKey is IZKDBFMMLBVRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN5O2/c1-14-23-10-11-27(14)19-12-20(25-13-24-19)29-16-8-6-15(7-9-16)26-21(28)17-4-2-3-5-18(17)22/h2-13H,1H3,(H,26,28).
What are the key properties of 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide has a molecular weight of 497.30 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 122312575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).