4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile

C15H16N6 — CID 25130576

IUPAC4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1
InChIInChI=1S/C15H16N6/c16-10-11-1-3-12(4-2-11)13-9-14(20-15(17)19-13)21-7-5-18-6-8-21/h1-4,9,18H,5-8H2,(H2,17,19,20)
InChIKeyGXPQVRIHPFBPOG-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.01
Rot. Bonds2

About 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile

4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile (PubChem CID 25130576) has the molecular formula C15H16N6 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile
PubChem CID25130576
Molecular FormulaC15H16N6
Molecular Weight280.34 g/mol
Exact Mass280.14
IUPAC Name4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1
InChIInChI=1S/C15H16N6/c16-10-11-1-3-12(4-2-11)13-9-14(20-15(17)19-13)21-7-5-18-6-8-21/h1-4,9,18H,5-8H2,(H2,17,19,20)
InChIKeyGXPQVRIHPFBPOG-UHFFFAOYSA-N
XLogP1.01
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile (CID 25130576) is 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile is N#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1.
What is the InChIKey of 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile?
The InChIKey is GXPQVRIHPFBPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6/c16-10-11-1-3-12(4-2-11)13-9-14(20-15(17)19-13)21-7-5-18-6-8-21/h1-4,9,18H,5-8H2,(H2,17,19,20).
What are the key properties of 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile?
4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile has a molecular weight of 280.34 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-piperazin-1-ylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 25130576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).