2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile

C18H13N3 — CID 174785420

IUPAC2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1Cc1ccncn1
InChIInChI=1S/C18H13N3/c19-12-15-6-2-4-8-18(15)17-7-3-1-5-14(17)11-16-9-10-20-13-21-16/h1-10,13H,11H2
InChIKeyCLEQMWPFYIGDCX-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.61
Rot. Bonds3

About 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile

2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile (PubChem CID 174785420) has the molecular formula C18H13N3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile
PubChem CID174785420
Molecular FormulaC18H13N3
Molecular Weight271.32 g/mol
Exact Mass271.11
IUPAC Name2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1Cc1ccncn1
InChIInChI=1S/C18H13N3/c19-12-15-6-2-4-8-18(15)17-7-3-1-5-14(17)11-16-9-10-20-13-21-16/h1-10,13H,11H2
InChIKeyCLEQMWPFYIGDCX-UHFFFAOYSA-N
XLogP3.61
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile?
The IUPAC name of 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile (CID 174785420) is 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1ccccc1Cc1ccncn1.
What is the InChIKey of 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile?
The InChIKey is CLEQMWPFYIGDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3/c19-12-15-6-2-4-8-18(15)17-7-3-1-5-14(17)11-16-9-10-20-13-21-16/h1-10,13H,11H2.
What are the key properties of 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile?
2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile is sourced from PubChem (CID 174785420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).