2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

C26H26IN5O — CID 166635311

IUPAC2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIInChI=1S/C26H26IN5O/c1-17-3-4-18(2)23(15-17)33-26-29-14-11-22(31-26)25-24(19-5-7-20(27)8-6-19)30-16-32(25)21-9-12-28-13-10-21/h3-8,11,14-16,21,28H,9-10,12-13H2,1-2H3
InChIKeyXTTURQXQNKQGEA-UHFFFAOYSA-N
MW551.43 g/mol
LogP5.95
Rot. Bonds5

About 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (PubChem CID 166635311) has the molecular formula C26H26IN5O and a molecular weight of 551.43 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
PubChem CID166635311
Molecular FormulaC26H26IN5O
Molecular Weight551.43 g/mol
Exact Mass551.12
IUPAC Name2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIInChI=1S/C26H26IN5O/c1-17-3-4-18(2)23(15-17)33-26-29-14-11-22(31-26)25-24(19-5-7-20(27)8-6-19)30-16-32(25)21-9-12-28-13-10-21/h3-8,11,14-16,21,28H,9-10,12-13H2,1-2H3
InChIKeyXTTURQXQNKQGEA-UHFFFAOYSA-N
XLogP5.95
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 55.95
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

2,4-Disubstituted Pyrimidine 2g
CID 5329420
2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722
2-Phenoxy-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872388
4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]-2-(2-Methoxyphenoxy)pyrimidine
CID 15872406
2-(4-tert-Butyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536613
2-(4-Chloro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536627
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
(3-Methoxy-benzyl)-(1-methyl-5-phenyl-1H-imidazol-2-yl)-amine
CID 1096451
2-(2-(4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidin-2-yloxy)phenyl)acetamide
CID 53239985
N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
CID 162396657
2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
CID 162396660

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The IUPAC name of 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (CID 166635311) is 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is Cc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The InChIKey is XTTURQXQNKQGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IN5O/c1-17-3-4-18(2)23(15-17)33-26-29-14-11-22(31-26)25-24(19-5-7-20(27)8-6-19)30-16-32(25)21-9-12-28-13-10-21/h3-8,11,14-16,21,28H,9-10,12-13H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine has a molecular weight of 551.43 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is sourced from PubChem (CID 166635311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).