4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine

C37H24IN5 — CID 163655965

IUPAC4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESIc1cc(-c2ccncc2)cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)c1
InChIInChI=1S/C37H24IN5/c38-34-21-32(28-13-18-40-19-14-28)20-33(22-34)36-23-35(29-7-3-25(4-8-29)27-11-16-39-17-12-27)42-37(43-36)30-9-5-26(6-10-30)31-2-1-15-41-24-31/h1-24H
InChIKeyIQFVPMSZQLYWSE-UHFFFAOYSA-N
MW665.54 g/mol
LogP9.27
Rot. Bonds6

About 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine

4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 163655965) has the molecular formula C37H24IN5 and a molecular weight of 665.54 g/mol. Its IUPAC name is 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID163655965
Molecular FormulaC37H24IN5
Molecular Weight665.54 g/mol
Exact Mass665.11
IUPAC Name4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESIc1cc(-c2ccncc2)cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)c1
InChIInChI=1S/C37H24IN5/c38-34-21-32(28-13-18-40-19-14-28)20-33(22-34)36-23-35(29-7-3-25(4-8-29)27-11-16-39-17-12-27)42-37(43-36)30-9-5-26(6-10-30)31-2-1-15-41-24-31/h1-24H
InChIKeyIQFVPMSZQLYWSE-UHFFFAOYSA-N
XLogP9.27
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.54
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 163655965) is 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine is Ic1cc(-c2ccncc2)cc(-c2cc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)c1.
What is the InChIKey of 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is IQFVPMSZQLYWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24IN5/c38-34-21-32(28-13-18-40-19-14-28)20-33(22-34)36-23-35(29-7-3-25(4-8-29)27-11-16-39-17-12-27)42-37(43-36)30-9-5-26(6-10-30)31-2-1-15-41-24-31/h1-24H.
What are the key properties of 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine?
4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 665.54 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-5-pyridin-4-ylphenyl)-2-(4-pyridin-3-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 163655965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).