2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile

C20H21N7 — CID 146079981

IUPAC2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile
SMILESCN(C)c1ccnc(N2CCN(c3cc(C#N)c4ccccc4n3)CC2)n1
InChIInChI=1S/C20H21N7/c1-25(2)18-7-8-22-20(24-18)27-11-9-26(10-12-27)19-13-15(14-21)16-5-3-4-6-17(16)23-19/h3-8,13H,9-12H2,1-2H3
InChIKeyQITKWJINYBJMTQ-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.29
Rot. Bonds3

About 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile

2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile (PubChem CID 146079981) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile
PubChem CID146079981
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile
SMILESCN(C)c1ccnc(N2CCN(c3cc(C#N)c4ccccc4n3)CC2)n1
InChIInChI=1S/C20H21N7/c1-25(2)18-7-8-22-20(24-18)27-11-9-26(10-12-27)19-13-15(14-21)16-5-3-4-6-17(16)23-19/h3-8,13H,9-12H2,1-2H3
InChIKeyQITKWJINYBJMTQ-UHFFFAOYSA-N
XLogP2.29
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile?
The IUPAC name of 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile (CID 146079981) is 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile is CN(C)c1ccnc(N2CCN(c3cc(C#N)c4ccccc4n3)CC2)n1.
What is the InChIKey of 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile?
The InChIKey is QITKWJINYBJMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-25(2)18-7-8-22-20(24-18)27-11-9-26(10-12-27)19-13-15(14-21)16-5-3-4-6-17(16)23-19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile?
2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile has a molecular weight of 359.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]quinoline-4-carbonitrile is sourced from PubChem (CID 146079981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).