4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C27H17Br2N3 — CID 121422995

IUPAC4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESBrc1cc(Br)cc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H17Br2N3/c28-23-13-22(14-24(29)15-23)26-16-25(31-27(32-26)20-5-2-1-3-6-20)19-10-8-18(9-11-19)21-7-4-12-30-17-21/h1-17H
InChIKeyDONBDCSSVAZAQJ-UHFFFAOYSA-N
MW543.26 g/mol
LogP8.06
Rot. Bonds4

About 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 121422995) has the molecular formula C27H17Br2N3 and a molecular weight of 543.26 g/mol. Its IUPAC name is 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID121422995
Molecular FormulaC27H17Br2N3
Molecular Weight543.26 g/mol
Exact Mass540.98
IUPAC Name4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESBrc1cc(Br)cc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C27H17Br2N3/c28-23-13-22(14-24(29)15-23)26-16-25(31-27(32-26)20-5-2-1-3-6-20)19-10-8-18(9-11-19)21-7-4-12-30-17-21/h1-17H
InChIKeyDONBDCSSVAZAQJ-UHFFFAOYSA-N
XLogP8.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.26
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 121422995) is 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is Brc1cc(Br)cc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is DONBDCSSVAZAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Br2N3/c28-23-13-22(14-24(29)15-23)26-16-25(31-27(32-26)20-5-2-1-3-6-20)19-10-8-18(9-11-19)21-7-4-12-30-17-21/h1-17H.
What are the key properties of 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 543.26 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibromophenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 121422995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).