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

C15H16N4O — CID 66325204

IUPAC3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCCOc1ncnc(NCc2cccc(C#N)c2)c1C
InChIInChI=1S/C15H16N4O/c1-3-20-15-11(2)14(18-10-19-15)17-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyHYOOTMQPXOZRMM-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.67
Rot. Bonds5

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

3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 66325204) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID66325204
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCCOc1ncnc(NCc2cccc(C#N)c2)c1C
InChIInChI=1S/C15H16N4O/c1-3-20-15-11(2)14(18-10-19-15)17-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyHYOOTMQPXOZRMM-UHFFFAOYSA-N
XLogP2.67
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80826065
N-[(4-chlorophenyl)methyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66326004
4-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]phenol
CID 114332523
N-[(3-amino-4-methoxyphenyl)methyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327604
6-ethoxy-5-methyl-N-(thiophen-3-ylmethyl)pyrimidin-4-amine
CID 66327283
3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 134702880
N-[(3-aminophenyl)methyl]-6-methoxy-5-methylpyrimidin-4-amine
CID 66332146
6-ethoxy-5-methyl-N-(1H-pyrazol-4-ylmethyl)pyrimidin-4-amine
CID 66327056
3-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 66278226
3-[[(2-ethyl-6-hydrazinyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 81007453
3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80971647
6-ethoxy-N-(furan-2-ylmethyl)-5-methylpyrimidin-4-amine
CID 66326618

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile (CID 66325204) is 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile is CCOc1ncnc(NCc2cccc(C#N)c2)c1C.
What is the InChIKey of 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is HYOOTMQPXOZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-3-20-15-11(2)14(18-10-19-15)17-9-13-6-4-5-12(7-13)8-16/h4-7,10H,3,9H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 66325204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).