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

C14H23N5 — CID 80934878

IUPAC3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCCc1nc(NC)cc(N(CCC#N)CC(C)C)n1
InChIInChI=1S/C14H23N5/c1-5-12-17-13(16-4)9-14(18-12)19(8-6-7-15)10-11(2)3/h9,11H,5-6,8,10H2,1-4H3,(H,16,17,18)
InChIKeyCAUFLMSKIZDCQQ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.46
Rot. Bonds7

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

3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile (PubChem CID 80934878) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
PubChem CID80934878
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
SMILESCCc1nc(NC)cc(N(CCC#N)CC(C)C)n1
InChIInChI=1S/C14H23N5/c1-5-12-17-13(16-4)9-14(18-12)19(8-6-7-15)10-11(2)3/h9,11H,5-6,8,10H2,1-4H3,(H,16,17,18)
InChIKeyCAUFLMSKIZDCQQ-UHFFFAOYSA-N
XLogP2.46
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80940313
2-ethyl-4-N-(2-methoxyethyl)-6-N-methyl-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 80935014
3-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80962137
3-[[6-(methylamino)pyrazin-2-yl]-(2-methylpropyl)amino]propanenitrile
CID 80812725
3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80934943
6-N-methyl-4-N,4-N-bis(2-methylpropyl)-2-propylpyrimidine-4,6-diamine
CID 80954728
4-N,2-diethyl-6-N-methyl-4-N-(2-methylbutyl)pyrimidine-4,6-diamine
CID 80941500
3-[[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 106775569
4-N-butan-2-yl-2-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80934109
2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile
CID 80946486
6-N-methyl-4-N,4-N-bis(2-methylpropyl)pyrimidine-2,4,6-triamine
CID 80794701
2-ethyl-4-N,6-N-dimethyl-4-N-pentylpyrimidine-4,6-diamine
CID 80933276

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile (CID 80934878) is 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile is CCc1nc(NC)cc(N(CCC#N)CC(C)C)n1.
What is the InChIKey of 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
The InChIKey is CAUFLMSKIZDCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5/c1-5-12-17-13(16-4)9-14(18-12)19(8-6-7-15)10-11(2)3/h9,11H,5-6,8,10H2,1-4H3,(H,16,17,18).
What are the key properties of 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile?
3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile has a molecular weight of 261.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 80934878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).