3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile

C16H27N5 — CID 80940313

IUPAC3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCCCNc1cc(N(CCC#N)CC(C)C)nc(CC)n1
InChIInChI=1S/C16H27N5/c1-5-9-18-15-11-16(20-14(6-2)19-15)21(10-7-8-17)12-13(3)4/h11,13H,5-7,9-10,12H2,1-4H3,(H,18,19,20)
InChIKeyUBLPFYVTKVAZMB-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.24
Rot. Bonds9

About 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile

3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile (PubChem CID 80940313) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
PubChem CID80940313
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCCCNc1cc(N(CCC#N)CC(C)C)nc(CC)n1
InChIInChI=1S/C16H27N5/c1-5-9-18-15-11-16(20-14(6-2)19-15)21(10-7-8-17)12-13(3)4/h11,13H,5-7,9-10,12H2,1-4H3,(H,18,19,20)
InChIKeyUBLPFYVTKVAZMB-UHFFFAOYSA-N
XLogP3.24
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.24
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-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80934943
2-ethyl-4-N-methyl-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80933924
3-[methyl-[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80945818
3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80962137
4-N-butyl-2-ethyl-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80933822
4-N-[2-(dimethylamino)ethyl]-2-ethyl-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80935287
4-N-cyclopropyl-2-ethyl-4-N-(3-methylbutyl)-6-N-propylpyrimidine-4,6-diamine
CID 80940294
4-N-methyl-4-N-(3-methylbutyl)-6-N,2-dipropylpyrimidine-4,6-diamine
CID 80954589
2-ethyl-4-N-(2-methoxyethyl)-6-N-methyl-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 80935014
4-N-ethyl-4-N-(2-methylpropyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80776357
2-ethyl-4-N-(4-methylpentyl)-6-N-propylpyrimidine-4,6-diamine
CID 80935431

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile (CID 80940313) is 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile is CCCNc1cc(N(CCC#N)CC(C)C)nc(CC)n1.
What is the InChIKey of 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The InChIKey is UBLPFYVTKVAZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-5-9-18-15-11-16(20-14(6-2)19-15)21(10-7-8-17)12-13(3)4/h11,13H,5-7,9-10,12H2,1-4H3,(H,18,19,20).
What are the key properties of 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile has a molecular weight of 289.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 80940313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).