3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile

C14H15N5O — CID 103824452

IUPAC3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile
SMILESCOc1cc(N(C)Cc2cccc(C#N)c2)nc(N)n1
InChIInChI=1S/C14H15N5O/c1-19(9-11-5-3-4-10(6-11)8-15)12-7-13(20-2)18-14(16)17-12/h3-7H,9H2,1-2H3,(H2,16,17,18)
InChIKeyOIJNDGPYKDRRAW-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.58
Rot. Bonds4

About 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile

3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile (PubChem CID 103824452) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile
PubChem CID103824452
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile
SMILESCOc1cc(N(C)Cc2cccc(C#N)c2)nc(N)n1
InChIInChI=1S/C14H15N5O/c1-19(9-11-5-3-4-10(6-11)8-15)12-7-13(20-2)18-14(16)17-12/h3-7H,9H2,1-2H3,(H2,16,17,18)
InChIKeyOIJNDGPYKDRRAW-UHFFFAOYSA-N
XLogP1.58
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 80918950
3-[[methyl-(4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 62968974
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 55141171
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
3-[[methyl-[6-(methylamino)pyrazin-2-yl]amino]methyl]benzonitrile
CID 80823593
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile
CID 137015999
3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile
CID 79882591
4-N-[(3-methoxyphenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine
CID 80794623
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile (CID 103824452) is 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile is COc1cc(N(C)Cc2cccc(C#N)c2)nc(N)n1.
What is the InChIKey of 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The InChIKey is OIJNDGPYKDRRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-19(9-11-5-3-4-10(6-11)8-15)12-7-13(20-2)18-14(16)17-12/h3-7H,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile?
3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile has a molecular weight of 269.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 103824452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).