3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile

C17H20N4 — CID 133333085

IUPAC3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCc1cc(NC(C)c2cccc(C#N)c2)nc(C(C)C)n1
InChIInChI=1S/C17H20N4/c1-11(2)17-19-12(3)8-16(21-17)20-13(4)15-7-5-6-14(9-15)10-18/h5-9,11,13H,1-4H3,(H,19,20,21)
InChIKeyDUPFJQATCAGXTN-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.95
Rot. Bonds4

About 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile

3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile (PubChem CID 133333085) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile
PubChem CID133333085
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCc1cc(NC(C)c2cccc(C#N)c2)nc(C(C)C)n1
InChIInChI=1S/C17H20N4/c1-11(2)17-19-12(3)8-16(21-17)20-13(4)15-7-5-6-14(9-15)10-18/h5-9,11,13H,1-4H3,(H,19,20,21)
InChIKeyDUPFJQATCAGXTN-UHFFFAOYSA-N
XLogP3.95
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzonitrile
CID 133333100
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165
3-chloro-6-[1-(3-cyanophenyl)ethylamino]pyridine-2-carbonitrile
CID 133333173
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-(pyrido[2,3-b]pyrazin-6-ylamino)ethyl]benzonitrile
CID 133333103
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
CID 70979611
4-[1-[(6-methyl-2-pyridinyl)amino]ethyl]benzonitrile
CID 54936470
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile (CID 133333085) is 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile is Cc1cc(NC(C)c2cccc(C#N)c2)nc(C(C)C)n1.
What is the InChIKey of 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is DUPFJQATCAGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-11(2)17-19-12(3)8-16(21-17)20-13(4)15-7-5-6-14(9-15)10-18/h5-9,11,13H,1-4H3,(H,19,20,21).
What are the key properties of 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile?
3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 280.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 133333085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).