4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile

C16H18N6 — CID 25130235

IUPAC4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1
InChIInChI=1S/C16H18N6/c1-21-6-8-22(9-7-21)15-10-14(19-16(18)20-15)13-4-2-12(11-17)3-5-13/h2-5,10H,6-9H2,1H3,(H2,18,19,20)
InChIKeyQFKQUMBUFVKQBH-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.35
Rot. Bonds2

About 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile

4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 25130235) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
PubChem CID25130235
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1
InChIInChI=1S/C16H18N6/c1-21-6-8-22(9-7-21)15-10-14(19-16(18)20-15)13-4-2-12(11-17)3-5-13/h2-5,10H,6-9H2,1H3,(H2,18,19,20)
InChIKeyQFKQUMBUFVKQBH-UHFFFAOYSA-N
XLogP1.35
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile (CID 25130235) is 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile is CN1CCN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)CC1.
What is the InChIKey of 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is QFKQUMBUFVKQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c1-21-6-8-22(9-7-21)15-10-14(19-16(18)20-15)13-4-2-12(11-17)3-5-13/h2-5,10H,6-9H2,1H3,(H2,18,19,20).
What are the key properties of 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 294.36 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 25130235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).