3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

C12H17ClN4O — CID 80936629

IUPAC3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCCc1nc(Cl)cc(N(CCC#N)CCOC)n1
InChIInChI=1S/C12H17ClN4O/c1-3-11-15-10(13)9-12(16-11)17(6-4-5-14)7-8-18-2/h9H,3-4,6-8H2,1-2H3
InChIKeyLAMLGDONSHTWJZ-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.06
Rot. Bonds7

About 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 80936629) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID80936629
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCCc1nc(Cl)cc(N(CCC#N)CCOC)n1
InChIInChI=1S/C12H17ClN4O/c1-3-11-15-10(13)9-12(16-11)17(6-4-5-14)7-8-18-2/h9H,3-4,6-8H2,1-2H3
InChIKeyLAMLGDONSHTWJZ-UHFFFAOYSA-N
XLogP2.06
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile
CID 80943703
3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286901
3-[(6-chloropyrazin-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286441
3-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80984282
3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 71986659
3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
CID 80829806
3-[(4-ethyl-1,3-thiazol-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286373
6-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-2-carbonitrile
CID 64587966
2-[2-cyanoethyl(2-methoxyethyl)amino]quinoline-4-carbonitrile
CID 63884258
3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80934943
3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80934878
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (CID 80936629) is 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is CCc1nc(Cl)cc(N(CCC#N)CCOC)n1.
What is the InChIKey of 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is LAMLGDONSHTWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-3-11-15-10(13)9-12(16-11)17(6-4-5-14)7-8-18-2/h9H,3-4,6-8H2,1-2H3.
What are the key properties of 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 268.75 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 80936629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).