3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile

C16H18N4O — CID 80664092

IUPAC3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile
SMILESCNc1cc(C)nc(COc2c(C)cc(C#N)cc2C)n1
InChIInChI=1S/C16H18N4O/c1-10-5-13(8-17)6-11(2)16(10)21-9-15-19-12(3)7-14(18-4)20-15/h5-7H,9H2,1-4H3,(H,18,19,20)
InChIKeyIZFCXGWPDKVEAI-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.89
Rot. Bonds4

About 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile

3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile (PubChem CID 80664092) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile
PubChem CID80664092
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile
SMILESCNc1cc(C)nc(COc2c(C)cc(C#N)cc2C)n1
InChIInChI=1S/C16H18N4O/c1-10-5-13(8-17)6-11(2)16(10)21-9-15-19-12(3)7-14(18-4)20-15/h5-7H,9H2,1-4H3,(H,18,19,20)
InChIKeyIZFCXGWPDKVEAI-UHFFFAOYSA-N
XLogP2.89
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-methyl-2-[(2,4,6-trimethylphenoxy)methyl]pyrimidin-4-yl]hydrazine
CID 80656225
2-[(5-fluoro-2-methylphenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 102984950
4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methoxy]-3,5-dimethylbenzonitrile
CID 91643412
2-[(3,5-dichlorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 80653912
N,6-dimethyl-2-[(4-propan-2-ylphenoxy)methyl]pyrimidin-4-amine
CID 80654917
N,6-dimethyl-2-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-amine
CID 80664311
4-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methoxy]-3-methoxybenzonitrile
CID 80664805
2-[(3-fluoro-4-methylphenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 107170521
2-ethyl-N,6-dimethylpyrimidin-4-amine
CID 62192654
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
2-[(2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 80654842
1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]imidazole-4,5-dicarbonitrile
CID 112595404

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile (CID 80664092) is 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile is CNc1cc(C)nc(COc2c(C)cc(C#N)cc2C)n1.
What is the InChIKey of 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile?
The InChIKey is IZFCXGWPDKVEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10-5-13(8-17)6-11(2)16(10)21-9-15-19-12(3)7-14(18-4)20-15/h5-7H,9H2,1-4H3,(H,18,19,20).
What are the key properties of 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile?
3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 80664092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).