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

C24H20F2IN5O — CID 155646061

IUPAC2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESFc1cc(F)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIInChI=1S/C24H20F2IN5O/c25-16-11-17(26)13-20(12-16)33-24-29-10-7-21(31-24)23-22(15-1-3-18(27)4-2-15)30-14-32(23)19-5-8-28-9-6-19/h1-4,7,10-14,19,28H,5-6,8-9H2
InChIKeyZURHHXGCSNVECX-UHFFFAOYSA-N
MW559.36 g/mol
LogP5.61
Rot. Bonds5

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

2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (PubChem CID 155646061) has the molecular formula C24H20F2IN5O and a molecular weight of 559.36 g/mol. Its IUPAC name is 2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
PubChem CID155646061
Molecular FormulaC24H20F2IN5O
Molecular Weight559.36 g/mol
Exact Mass559.07
IUPAC Name2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESFc1cc(F)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIInChI=1S/C24H20F2IN5O/c25-16-11-17(26)13-20(12-16)33-24-29-10-7-21(31-24)23-22(15-1-3-18(27)4-2-15)30-14-32(23)19-5-8-28-9-6-19/h1-4,7,10-14,19,28H,5-6,8-9H2
InChIKeyZURHHXGCSNVECX-UHFFFAOYSA-N
XLogP5.61
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.36
LogP ≤ 55.61
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-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The IUPAC name of 2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (CID 155646061) is 2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The canonical SMILES for 2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is Fc1cc(F)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1.
What is the InChIKey of 2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The InChIKey is ZURHHXGCSNVECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2IN5O/c25-16-11-17(26)13-20(12-16)33-24-29-10-7-21(31-24)23-22(15-1-3-18(27)4-2-15)30-14-32(23)19-5-8-28-9-6-19/h1-4,7,10-14,19,28H,5-6,8-9H2.
What are the key properties of 2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine has a molecular weight of 559.36 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenoxy)-4-[5-(4-iodophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is sourced from PubChem (CID 155646061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).