3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile

C15H15ClN4 — CID 80971647

IUPAC3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCCc1nc(Cl)c(C)c(NCc2cccc(C#N)c2)n1
InChIInChI=1S/C15H15ClN4/c1-3-13-19-14(16)10(2)15(20-13)18-9-12-6-4-5-11(7-12)8-17/h4-7H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyFJNCJMYTXMGSHS-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.48
Rot. Bonds4

About 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile

3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 80971647) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID80971647
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCCc1nc(Cl)c(C)c(NCc2cccc(C#N)c2)n1
InChIInChI=1S/C15H15ClN4/c1-3-13-19-14(16)10(2)15(20-13)18-9-12-6-4-5-11(7-12)8-17/h4-7H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyFJNCJMYTXMGSHS-UHFFFAOYSA-N
XLogP3.48
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile (CID 80971647) is 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile is CCc1nc(Cl)c(C)c(NCc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is FJNCJMYTXMGSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c1-3-13-19-14(16)10(2)15(20-13)18-9-12-6-4-5-11(7-12)8-17/h4-7H,3,9H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 286.77 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 80971647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).