2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile

C15H15N3O2 — CID 116833483

IUPAC2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
SMILESCOc1cc(C)c(C(C#N)c2ncccn2)cc1OC
InChIInChI=1S/C15H15N3O2/c1-10-7-13(19-2)14(20-3)8-11(10)12(9-16)15-17-5-4-6-18-15/h4-8,12H,1-3H3
InChIKeySAVXBJUHARTBJA-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.46
Rot. Bonds4

About 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile

2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile (PubChem CID 116833483) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
PubChem CID116833483
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
SMILESCOc1cc(C)c(C(C#N)c2ncccn2)cc1OC
InChIInChI=1S/C15H15N3O2/c1-10-7-13(19-2)14(20-3)8-11(10)12(9-16)15-17-5-4-6-18-15/h4-8,12H,1-3H3
InChIKeySAVXBJUHARTBJA-UHFFFAOYSA-N
XLogP2.46
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833524
2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833262
[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate
CID 138514493
2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946360
2-(2-methoxyphenyl)-2-pyridin-2-ylacetonitrile
CID 10704351
[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate
CID 138514495
2-(2,4,5-trimethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 14566879
3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile
CID 102334301
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyridazin-3-ylacetonitrile
CID 116833233
2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834335
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetonitrile
CID 116851014
2-(4,5-dimethoxy-2-methylanilino)pyridine-3-carbonitrile
CID 18194831

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile?
The IUPAC name of 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile (CID 116833483) is 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile.
What is the SMILES notation for 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile?
The canonical SMILES for 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile is COc1cc(C)c(C(C#N)c2ncccn2)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile?
The InChIKey is SAVXBJUHARTBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-7-13(19-2)14(20-3)8-11(10)12(9-16)15-17-5-4-6-18-15/h4-8,12H,1-3H3.
What are the key properties of 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile?
2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile is sourced from PubChem (CID 116833483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).