[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate

C23H17N3O2 — CID 2767846

IUPAC[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3nccc(-c4ccccn4)n3)cc2)cc1
InChIInChI=1S/C23H17N3O2/c1-16-5-7-18(8-6-16)23(27)28-19-11-9-17(10-12-19)22-25-15-13-21(26-22)20-4-2-3-14-24-20/h2-15H,1H3
InChIKeyJYYKUMDZLIJHRA-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.73
Rot. Bonds4

About [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate

[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate (PubChem CID 2767846) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate
PubChem CID2767846
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-c3nccc(-c4ccccn4)n3)cc2)cc1
InChIInChI=1S/C23H17N3O2/c1-16-5-7-18(8-6-16)23(27)28-19-11-9-17(10-12-19)22-25-15-13-21(26-22)20-4-2-3-14-24-20/h2-15H,1H3
InChIKeyJYYKUMDZLIJHRA-UHFFFAOYSA-N
XLogP4.73
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate (CID 2767846) is [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(-c3nccc(-c4ccccn4)n3)cc2)cc1.
What is the InChIKey of [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate?
The InChIKey is JYYKUMDZLIJHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2/c1-16-5-7-18(8-6-16)23(27)28-19-11-9-17(10-12-19)22-25-15-13-21(26-22)20-4-2-3-14-24-20/h2-15H,1H3.
What are the key properties of [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate?
[4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate has a molecular weight of 367.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pyridin-2-ylpyrimidin-2-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 2767846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).