4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine

C24H18N6+2 — CID 101031911

IUPAC4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine
SMILESc1cc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5ccncc5)cc4)ncn3)cc2)ccn1
InChIInChI=1S/C24H18N6/c1-9-25-10-2-19(1)21-5-13-29(14-6-21)23-17-24(28-18-27-23)30-15-7-22(8-16-30)20-3-11-26-12-4-20/h1-18H/q+2
InChIKeyZSKPATVJSDNHKF-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.15
Rot. Bonds4

About 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine

4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine (PubChem CID 101031911) has the molecular formula C24H18N6+2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine
PubChem CID101031911
Molecular FormulaC24H18N6+2
Molecular Weight390.45 g/mol
Exact Mass390.16
IUPAC Name4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine
SMILESc1cc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5ccncc5)cc4)ncn3)cc2)ccn1
InChIInChI=1S/C24H18N6/c1-9-25-10-2-19(1)21-5-13-29(14-6-21)23-17-24(28-18-27-23)30-15-7-22(8-16-30)20-3-11-26-12-4-20/h1-18H/q+2
InChIKeyZSKPATVJSDNHKF-UHFFFAOYSA-N
XLogP3.15
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 159917709
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CID 175064036
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2-fluoro-5-pyridin-4-ylpyrimidine
CID 46315835
3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate
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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine?
The IUPAC name of 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine (CID 101031911) is 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine.
What is the SMILES notation for 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine?
The canonical SMILES for 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine is c1cc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5ccncc5)cc4)ncn3)cc2)ccn1.
What is the InChIKey of 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine?
The InChIKey is ZSKPATVJSDNHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6/c1-9-25-10-2-19(1)21-5-13-29(14-6-21)23-17-24(28-18-27-23)30-15-7-22(8-16-30)20-3-11-26-12-4-20/h1-18H/q+2.
What are the key properties of 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine?
4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine has a molecular weight of 390.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine is sourced from PubChem (CID 101031911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).