2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

C27H28IN5O — CID 155352392

IUPAC2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIInChI=1S/C27H28IN5O/c1-3-19-14-18(2)15-23(16-19)34-27-30-13-10-24(32-27)26-25(20-4-6-21(28)7-5-20)31-17-33(26)22-8-11-29-12-9-22/h4-7,10,13-17,22,29H,3,8-9,11-12H2,1-2H3
InChIKeyWLSHCIVGCCUTNX-UHFFFAOYSA-N
MW565.46 g/mol
LogP6.20
Rot. Bonds6

About 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (PubChem CID 155352392) has the molecular formula C27H28IN5O and a molecular weight of 565.46 g/mol. Its IUPAC name is 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
PubChem CID155352392
Molecular FormulaC27H28IN5O
Molecular Weight565.46 g/mol
Exact Mass565.13
IUPAC Name2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIInChI=1S/C27H28IN5O/c1-3-19-14-18(2)15-23(16-19)34-27-30-13-10-24(32-27)26-25(20-4-6-21(28)7-5-20)31-17-33(26)22-8-11-29-12-9-22/h4-7,10,13-17,22,29H,3,8-9,11-12H2,1-2H3
InChIKeyWLSHCIVGCCUTNX-UHFFFAOYSA-N
XLogP6.20
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 56.20
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-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The IUPAC name of 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (CID 155352392) is 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The canonical SMILES for 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1.
What is the InChIKey of 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The InChIKey is WLSHCIVGCCUTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN5O/c1-3-19-14-18(2)15-23(16-19)34-27-30-13-10-24(32-27)26-25(20-4-6-21(28)7-5-20)31-17-33(26)22-8-11-29-12-9-22/h4-7,10,13-17,22,29H,3,8-9,11-12H2,1-2H3.
What are the key properties of 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine has a molecular weight of 565.46 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-5-methylphenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is sourced from PubChem (CID 155352392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).