2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile

C16H14N4 — CID 136542274

IUPAC2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2C3CCC2c2ccccc23)n1
InChIInChI=1S/C16H14N4/c1-10-8-11(9-17)19-16(18-10)20-14-6-7-15(20)13-5-3-2-4-12(13)14/h2-5,8,14-15H,6-7H2,1H3
InChIKeyDFWBHISQYVGACZ-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.05
Rot. Bonds1

About 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile

2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile (PubChem CID 136542274) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile
PubChem CID136542274
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2C3CCC2c2ccccc23)n1
InChIInChI=1S/C16H14N4/c1-10-8-11(9-17)19-16(18-10)20-14-6-7-15(20)13-5-3-2-4-12(13)14/h2-5,8,14-15H,6-7H2,1H3
InChIKeyDFWBHISQYVGACZ-UHFFFAOYSA-N
XLogP3.05
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile (CID 136542274) is 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2C3CCC2c2ccccc23)n1.
What is the InChIKey of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is DFWBHISQYVGACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-10-8-11(9-17)19-16(18-10)20-14-6-7-15(20)13-5-3-2-4-12(13)14/h2-5,8,14-15H,6-7H2,1H3.
What are the key properties of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile?
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 136542274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).