3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile

C16H27N5 — CID 80962137

IUPAC3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCNc1cc(N(CCC#N)CC(C)C)nc(C(C)(C)C)n1
InChIInChI=1S/C16H27N5/c1-12(2)11-21(9-7-8-17)14-10-13(18-6)19-15(20-14)16(3,4)5/h10,12H,7,9,11H2,1-6H3,(H,18,19,20)
InChIKeyNJLMMRWKGGPLMN-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.19
Rot. Bonds6

About 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile

3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile (PubChem CID 80962137) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
PubChem CID80962137
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCNc1cc(N(CCC#N)CC(C)C)nc(C(C)(C)C)n1
InChIInChI=1S/C16H27N5/c1-12(2)11-21(9-7-8-17)14-10-13(18-6)19-15(20-14)16(3,4)5/h10,12H,7,9,11H2,1-6H3,(H,18,19,20)
InChIKeyNJLMMRWKGGPLMN-UHFFFAOYSA-N
XLogP3.19
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80934878
3-[[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 106775569
3-[[6-(methylamino)pyrazin-2-yl]-(2-methylpropyl)amino]propanenitrile
CID 80812725
3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80940313
2-tert-butyl-4-N-(2-ethoxyethyl)-4-N-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80957345
2-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-propan-2-ylamino]ethanol
CID 80961185
2-tert-butyl-4-N-[3-(dimethylamino)propyl]-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80957496
2-[butyl-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80961548
6-N-methyl-4-N,4-N-bis(2-methylpropyl)pyrimidine-2,4,6-triamine
CID 80794701
3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
CID 80829806
2-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-ethylamino]-N-ethylacetamide
CID 80961589
2-ethyl-4-N-(2-methoxyethyl)-6-N-methyl-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 80935014

Frequently Asked Questions

What is the IUPAC name of 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile (CID 80962137) is 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile is CNc1cc(N(CCC#N)CC(C)C)nc(C(C)(C)C)n1.
What is the InChIKey of 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The InChIKey is NJLMMRWKGGPLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-12(2)11-21(9-7-8-17)14-10-13(18-6)19-15(20-14)16(3,4)5/h10,12H,7,9,11H2,1-6H3,(H,18,19,20).
What are the key properties of 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile has a molecular weight of 289.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 80962137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).