2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile

C16H19N5 — CID 80839058

IUPAC2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
SMILESCCNc1ncnc(N(C)c2ccccc2C#N)c1CC
InChIInChI=1S/C16H19N5/c1-4-13-15(18-5-2)19-11-20-16(13)21(3)14-9-7-6-8-12(14)10-17/h6-9,11H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyBAOGDBXUGHWBSD-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.11
Rot. Bonds5

About 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile

2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile (PubChem CID 80839058) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
PubChem CID80839058
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
SMILESCCNc1ncnc(N(C)c2ccccc2C#N)c1CC
InChIInChI=1S/C16H19N5/c1-4-13-15(18-5-2)19-11-20-16(13)21(3)14-9-7-6-8-12(14)10-17/h6-9,11H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyBAOGDBXUGHWBSD-UHFFFAOYSA-N
XLogP3.11
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]-methylamino]benzonitrile
CID 80852105
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
CID 80930017
5-ethyl-6-hydrazinyl-N-(2-methoxyphenyl)-N-methylpyrimidin-4-amine
CID 80908314
6-N,5-diethyl-4-N-(3-methoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 80795409
6-N,5-diethyl-4-N-(1-methoxypropan-2-yl)-4-N-methylpyrimidine-4,6-diamine
CID 80809383
6-N,5-diethyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 80764406
2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]ethanol
CID 80771706
6-N,5-diethyl-4-N-(2-phenoxyethyl)pyrimidine-4,6-diamine
CID 80791055
2-[(6-amino-2-ethylpyrimidin-4-yl)-methylamino]benzonitrile
CID 80941607
4-N,6-N,5-triethyl-4-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 80808569
2-[(6-hydrazinyl-2-pyridinyl)-methylamino]benzonitrile
CID 80926117
6-N-ethyl-4-N,4-N-dimethyl-5-propylpyrimidine-4,6-diamine
CID 80765941

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile?
The IUPAC name of 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile (CID 80839058) is 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile.
What is the SMILES notation for 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile?
The canonical SMILES for 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile is CCNc1ncnc(N(C)c2ccccc2C#N)c1CC.
What is the InChIKey of 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile?
The InChIKey is BAOGDBXUGHWBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-4-13-15(18-5-2)19-11-20-16(13)21(3)14-9-7-6-8-12(14)10-17/h6-9,11H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile?
2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile is sourced from PubChem (CID 80839058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).