3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile

C16H18N6 — CID 11437850

IUPAC3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2cc(-c3cccc(C#N)c3)nc(N)n2)CC1
InChIInChI=1S/C16H18N6/c1-21-5-7-22(8-6-21)15-10-14(19-16(18)20-15)13-4-2-3-12(9-13)11-17/h2-4,9-10H,5-8H2,1H3,(H2,18,19,20)
InChIKeyZRSUWQHOTHZOIU-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.35
Rot. Bonds2

About 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile

3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 11437850) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
PubChem CID11437850
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2cc(-c3cccc(C#N)c3)nc(N)n2)CC1
InChIInChI=1S/C16H18N6/c1-21-5-7-22(8-6-21)15-10-14(19-16(18)20-15)13-4-2-3-12(9-13)11-17/h2-4,9-10H,5-8H2,1H3,(H2,18,19,20)
InChIKeyZRSUWQHOTHZOIU-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 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile (CID 11437850) is 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile is CN1CCN(c2cc(-c3cccc(C#N)c3)nc(N)n2)CC1.
What is the InChIKey of 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is ZRSUWQHOTHZOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c1-21-5-7-22(8-6-21)15-10-14(19-16(18)20-15)13-4-2-3-12(9-13)11-17/h2-4,9-10H,5-8H2,1H3,(H2,18,19,20).
What are the key properties of 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile?
3-[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 3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 11437850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).