3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile

C15H18N6 — CID 112857543

IUPAC3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN(C)CCNc1cc(Nc2cccc(C#N)c2)ncn1
InChIInChI=1S/C15H18N6/c1-21(2)7-6-17-14-9-15(19-11-18-14)20-13-5-3-4-12(8-13)10-16/h3-5,8-9,11H,6-7H2,1-2H3,(H2,17,18,19,20)
InChIKeyICPLQTIABZMEQA-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.07
Rot. Bonds6

About 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile

3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112857543) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112857543
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN(C)CCNc1cc(Nc2cccc(C#N)c2)ncn1
InChIInChI=1S/C15H18N6/c1-21(2)7-6-17-14-9-15(19-11-18-14)20-13-5-3-4-12(8-13)10-16/h3-5,8-9,11H,6-7H2,1-2H3,(H2,17,18,19,20)
InChIKeyICPLQTIABZMEQA-UHFFFAOYSA-N
XLogP2.07
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carboxamide
CID 109344224
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866899
2-[2-(dimethylamino)ethylamino]pyridine-4-carbonitrile
CID 24703925
4-N-(4-tert-butylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine
CID 112857465
3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865499
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112857842
3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112857362
6-N-[2-(dimethylamino)ethyl]-4-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 112857443
3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112864690
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile (CID 112857543) is 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile is CN(C)CCNc1cc(Nc2cccc(C#N)c2)ncn1.
What is the InChIKey of 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ICPLQTIABZMEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-21(2)7-6-17-14-9-15(19-11-18-14)20-13-5-3-4-12(8-13)10-16/h3-5,8-9,11H,6-7H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112857543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).