4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene

C22H17N3 — CID 145093850

IUPAC4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=NC2CC2C=C1c1ccc(-c2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C22H17N3/c1-2-4-16(5-3-1)21-12-22(25-14-24-21)17-8-6-15(7-9-17)19-10-18-11-20(18)23-13-19/h1-10,12-14,18,20H,11H2
InChIKeyIVWOBKAAVWCDAA-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.67
Rot. Bonds3

About 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene

4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 145093850) has the molecular formula C22H17N3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene
PubChem CID145093850
Molecular FormulaC22H17N3
Molecular Weight323.40 g/mol
Exact Mass323.14
IUPAC Name4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=NC2CC2C=C1c1ccc(-c2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C22H17N3/c1-2-4-16(5-3-1)21-12-22(25-14-24-21)17-8-6-15(7-9-17)19-10-18-11-20(18)23-13-19/h1-10,12-14,18,20H,11H2
InChIKeyIVWOBKAAVWCDAA-UHFFFAOYSA-N
XLogP4.67
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene (CID 145093850) is 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene is C1=NC2CC2C=C1c1ccc(-c2cc(-c3ccccc3)ncn2)cc1.
What is the InChIKey of 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is IVWOBKAAVWCDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3/c1-2-4-16(5-3-1)21-12-22(25-14-24-21)17-8-6-15(7-9-17)19-10-18-11-20(18)23-13-19/h1-10,12-14,18,20H,11H2.
What are the key properties of 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene?
4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 323.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-phenylpyrimidin-4-yl)phenyl]-2-azabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 145093850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).