3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile

C15H16N4 — CID 134702880

IUPAC3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCCc1cnc(C)nc1NCc1cccc(C#N)c1
InChIInChI=1S/C15H16N4/c1-3-14-10-17-11(2)19-15(14)18-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyRIRRWPNSAXBNBO-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.83
Rot. Bonds4

About 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile

3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 134702880) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID134702880
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCCc1cnc(C)nc1NCc1cccc(C#N)c1
InChIInChI=1S/C15H16N4/c1-3-14-10-17-11(2)19-15(14)18-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyRIRRWPNSAXBNBO-UHFFFAOYSA-N
XLogP2.83
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile (CID 134702880) is 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile is CCc1cnc(C)nc1NCc1cccc(C#N)c1.
What is the InChIKey of 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is RIRRWPNSAXBNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-3-14-10-17-11(2)19-15(14)18-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 134702880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).