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

C26H26IN5O — CID 155352318

IUPAC2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIInChI=1S/C26H26IN5O/c1-17-13-18(2)15-22(14-17)33-26-29-12-9-23(31-26)25-24(19-3-5-20(27)6-4-19)30-16-32(25)21-7-10-28-11-8-21/h3-6,9,12-16,21,28H,7-8,10-11H2,1-2H3
InChIKeyQKWOMHVPTCUCFO-UHFFFAOYSA-N
MW551.43 g/mol
LogP5.95
Rot. Bonds5

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

2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (PubChem CID 155352318) has the molecular formula C26H26IN5O and a molecular weight of 551.43 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
PubChem CID155352318
Molecular FormulaC26H26IN5O
Molecular Weight551.43 g/mol
Exact Mass551.12
IUPAC Name2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIInChI=1S/C26H26IN5O/c1-17-13-18(2)15-22(14-17)33-26-29-12-9-23(31-26)25-24(19-3-5-20(27)6-4-19)30-16-32(25)21-7-10-28-11-8-21/h3-6,9,12-16,21,28H,7-8,10-11H2,1-2H3
InChIKeyQKWOMHVPTCUCFO-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The IUPAC name of 2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (CID 155352318) is 2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The InChIKey is QKWOMHVPTCUCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IN5O/c1-17-13-18(2)15-22(14-17)33-26-29-12-9-23(31-26)25-24(19-3-5-20(27)6-4-19)30-16-32(25)21-7-10-28-11-8-21/h3-6,9,12-16,21,28H,7-8,10-11H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
2-(3,5-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-(3,5-dimethylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is sourced from PubChem (CID 155352318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).