3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile

C15H16N4 — CID 71030809

IUPAC3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
SMILESCc1ncc(C)c(Nc2ccc(CCC#N)cc2)n1
InChIInChI=1S/C15H16N4/c1-11-10-17-12(2)18-15(11)19-14-7-5-13(6-8-14)4-3-9-16/h5-8,10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyQRZZEKBARHCCJN-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.29
Rot. Bonds4

About 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile

3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile (PubChem CID 71030809) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
PubChem CID71030809
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
SMILESCc1ncc(C)c(Nc2ccc(CCC#N)cc2)n1
InChIInChI=1S/C15H16N4/c1-11-10-17-12(2)18-15(11)19-14-7-5-13(6-8-14)4-3-9-16/h5-8,10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyQRZZEKBARHCCJN-UHFFFAOYSA-N
XLogP3.29
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;N-[4-[[4-[4-(2-cyanoethyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylpropanamide;hydride
CID 173041581
2-[4-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]phenyl]acetonitrile
CID 80908431
N-(3,5-dimethylphenyl)-2,5-dimethylpyrimidin-4-amine
CID 58412715
3-[4-(methylamino)phenyl]propanenitrile
CID 131609769
N-(4-chloro-3-methoxyphenyl)-2,5-dimethylpyrimidin-4-amine
CID 58412675
4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179950
N-(2,3-dimethylphenyl)-2,5-dimethylpyrimidin-4-amine
CID 58412586
N-tert-butyl-5-[(2,5-dimethylpyrimidin-4-yl)amino]-2-methylbenzenesulfonamide
CID 145296716
N-(4-ethoxyphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80927038
4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene
CID 143179984
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 71740683

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile?
The IUPAC name of 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile (CID 71030809) is 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile is Cc1ncc(C)c(Nc2ccc(CCC#N)cc2)n1.
What is the InChIKey of 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile?
The InChIKey is QRZZEKBARHCCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-11-10-17-12(2)18-15(11)19-14-7-5-13(6-8-14)4-3-9-16/h5-8,10H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile?
3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile is sourced from PubChem (CID 71030809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).