4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile

C16H17N3O — CID 116894914

IUPAC4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile
SMILESCOc1c(C)cc(-c2cc(C)nc(C#N)n2)c(C)c1C
InChIInChI=1S/C16H17N3O/c1-9-6-13(11(3)12(4)16(9)20-5)14-7-10(2)18-15(8-17)19-14/h6-7H,1-5H3
InChIKeyFLNJMXGVLYZWCB-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.26
Rot. Bonds2

About 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile

4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile (PubChem CID 116894914) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile
PubChem CID116894914
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile
SMILESCOc1c(C)cc(-c2cc(C)nc(C#N)n2)c(C)c1C
InChIInChI=1S/C16H17N3O/c1-9-6-13(11(3)12(4)16(9)20-5)14-7-10(2)18-15(8-17)19-14/h6-7H,1-5H3
InChIKeyFLNJMXGVLYZWCB-UHFFFAOYSA-N
XLogP3.26
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dimethoxy-3-methylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894919
4-(2,5-dimethylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894862
4-(4-methoxy-2,3,5-trimethylphenyl)-1,3-oxazol-2-amine
CID 82289646
4-(2,5-dimethoxy-3,4-dimethylphenyl)pyrimidine-2-carbonitrile
CID 116900932
2-(bromomethyl)-4-(4-methoxy-2,3,5-trimethylphenyl)-1,3-thiazole
CID 116970317
2-bromo-3-methoxy-4,6-dimethylpyridine
CID 46177892
4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894958
2-(4-methoxy-2,3,5-trimethylphenyl)-1,3-thiazol-4-amine
CID 116864215
4-chloro-2-(4-methoxy-2,3,5-trimethylphenyl)-1,3-thiazole
CID 116892294
6-(4-methoxy-2,3,5-trimethylphenyl)pyrimidine-4-carboxylic acid
CID 82306331
2-[3-(4-methoxy-2,3,5-trimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82484722
4-methyl-6-(2-methyl-1H-indol-3-yl)pyrimidine-2-carbonitrile
CID 116894910

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile?
The IUPAC name of 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile (CID 116894914) is 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile is COc1c(C)cc(-c2cc(C)nc(C#N)n2)c(C)c1C.
What is the InChIKey of 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile?
The InChIKey is FLNJMXGVLYZWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-9-6-13(11(3)12(4)16(9)20-5)14-7-10(2)18-15(8-17)19-14/h6-7H,1-5H3.
What are the key properties of 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile?
4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,3,5-trimethylphenyl)-6-methylpyrimidine-2-carbonitrile is sourced from PubChem (CID 116894914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).