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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Related Compounds

4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
4-Amino-2,6-diphenylpyrimidine-5-carbonitrile
CID 2303947
4-(Methylamino)-2,6-diphenylpyrimidine-5-carbonitrile
CID 1480496
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-((phenylmethyl)amino)-
CID 660897
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5-(Aminomethyl)-6-(4-methylphenyl)-2-phenylpyrimidin-4-amine
CID 10171676
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439

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).