4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile

C15H15ClN4 — CID 80972666

IUPAC4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile
SMILESCCc1nc(Cl)c(C)c(N(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H15ClN4/c1-4-13-18-14(16)10(2)15(19-13)20(3)12-7-5-11(9-17)6-8-12/h5-8H,4H2,1-3H3
InChIKeyRYOKGZAFFQEHDK-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.64
Rot. Bonds3

About 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile

4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile (PubChem CID 80972666) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile
PubChem CID80972666
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile
SMILESCCc1nc(Cl)c(C)c(N(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H15ClN4/c1-4-13-18-14(16)10(2)15(19-13)20(3)12-7-5-11(9-17)6-8-12/h5-8H,4H2,1-3H3
InChIKeyRYOKGZAFFQEHDK-UHFFFAOYSA-N
XLogP3.64
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile?
The IUPAC name of 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile (CID 80972666) is 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile is CCc1nc(Cl)c(C)c(N(C)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile?
The InChIKey is RYOKGZAFFQEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c1-4-13-18-14(16)10(2)15(19-13)20(3)12-7-5-11(9-17)6-8-12/h5-8H,4H2,1-3H3.
What are the key properties of 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile?
4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile has a molecular weight of 286.77 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 80972666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).