3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile

C15H17N5 — CID 80826065

IUPAC3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCCNc1ncnc(NCc2cccc(C#N)c2)c1C
InChIInChI=1S/C15H17N5/c1-3-17-14-11(2)15(20-10-19-14)18-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyNEHTXBGUAHRERO-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.70
Rot. Bonds5

About 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile

3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 80826065) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID80826065
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCCNc1ncnc(NCc2cccc(C#N)c2)c1C
InChIInChI=1S/C15H17N5/c1-3-17-14-11(2)15(20-10-19-14)18-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyNEHTXBGUAHRERO-UHFFFAOYSA-N
XLogP2.70
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 66325204
4-N-[(3-bromophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80794434
3-[[(2-ethyl-6-hydrazinyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 81007453
3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 134702880
3-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 66278226
3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80971647
6-N,5-diethyl-4-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80791987
3-[[[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]benzonitrile
CID 80797396
3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 107795355
4-N-[(4-chlorophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80765162
6-N-ethyl-5-methyl-4-N-[2-(3-methylphenyl)ethyl]pyrimidine-4,6-diamine
CID 80826850
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile (CID 80826065) is 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile is CCNc1ncnc(NCc2cccc(C#N)c2)c1C.
What is the InChIKey of 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is NEHTXBGUAHRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-3-17-14-11(2)15(20-10-19-14)18-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile?
3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 267.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 80826065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).