3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile

C19H16N4 — CID 3235494

IUPAC3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile
SMILESCc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C19H16N4/c1-14-4-2-6-16(10-14)13-22-18-8-9-21-19(23-18)17-7-3-5-15(11-17)12-20/h2-11H,13H2,1H3,(H,21,22,23)
InChIKeyLKIORXAGAWVGDM-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.94
Rot. Bonds4

About 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile

3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile (PubChem CID 3235494) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile
PubChem CID3235494
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile
SMILESCc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C19H16N4/c1-14-4-2-6-16(10-14)13-22-18-8-9-21-19(23-18)17-7-3-5-15(11-17)12-20/h2-11H,13H2,1H3,(H,21,22,23)
InChIKeyLKIORXAGAWVGDM-UHFFFAOYSA-N
XLogP3.94
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile (CID 3235494) is 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile is Cc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1.
What is the InChIKey of 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The InChIKey is LKIORXAGAWVGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4/c1-14-4-2-6-16(10-14)13-22-18-8-9-21-19(23-18)17-7-3-5-15(11-17)12-20/h2-11H,13H2,1H3,(H,21,22,23).
What are the key properties of 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile has a molecular weight of 300.37 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 3235494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).