3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile

C16H18N4 — CID 116977981

IUPAC3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile
SMILESCc1ccc(C)c(-c2cnc(N(C)CCC#N)nc2)c1
InChIInChI=1S/C16H18N4/c1-12-5-6-13(2)15(9-12)14-10-18-16(19-11-14)20(3)8-4-7-17/h5-6,9-11H,4,8H2,1-3H3
InChIKeyMXMFQWMOJLXVCF-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.11
Rot. Bonds4

About 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile

3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile (PubChem CID 116977981) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile
PubChem CID116977981
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile
SMILESCc1ccc(C)c(-c2cnc(N(C)CCC#N)nc2)c1
InChIInChI=1S/C16H18N4/c1-12-5-6-13(2)15(9-12)14-10-18-16(19-11-14)20(3)8-4-7-17/h5-6,9-11H,4,8H2,1-3H3
InChIKeyMXMFQWMOJLXVCF-UHFFFAOYSA-N
XLogP3.11
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(4-fluorophenyl)pyrimidin-2-yl]-methylamino]propanenitrile
CID 116977982
2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile
CID 107926782
3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanenitrile
CID 116977973
3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile
CID 116978010
[5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide
CID 116977825
3-[methyl-[6-(4-methylphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116973930
3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile
CID 70580571
3-[N-methyl-4-[(3-methylphenyl)diazenyl]anilino]propanenitrile
CID 71442877
3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile
CID 115354838
3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971919
6-[2-cyanoethyl(methyl)amino]-5-methylpyridine-3-carboxylic acid
CID 80632148
3-[methyl-(3-methylquinolin-2-yl)amino]propanenitrile
CID 63229008

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile (CID 116977981) is 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile is Cc1ccc(C)c(-c2cnc(N(C)CCC#N)nc2)c1.
What is the InChIKey of 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile?
The InChIKey is MXMFQWMOJLXVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-12-5-6-13(2)15(9-12)14-10-18-16(19-11-14)20(3)8-4-7-17/h5-6,9-11H,4,8H2,1-3H3.
What are the key properties of 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile?
3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile has a molecular weight of 266.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile is sourced from PubChem (CID 116977981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).