3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile

C14H13N3O — CID 102334301

IUPAC3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile
SMILESCOc1cc(C)c(-c2ncccn2)c(C#N)c1C
InChIInChI=1S/C14H13N3O/c1-9-7-12(18-3)10(2)11(8-15)13(9)14-16-5-4-6-17-14/h4-7H,1-3H3
InChIKeyYZQCOSPVCLNGTC-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.64
Rot. Bonds2

About 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile

3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile (PubChem CID 102334301) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile
PubChem CID102334301
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile
SMILESCOc1cc(C)c(-c2ncccn2)c(C#N)c1C
InChIInChI=1S/C14H13N3O/c1-9-7-12(18-3)10(2)11(8-15)13(9)14-16-5-4-6-17-14/h4-7H,1-3H3
InChIKeyYZQCOSPVCLNGTC-UHFFFAOYSA-N
XLogP2.64
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-6-methylphenyl)pyrimidine
CID 166845053
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833524
3-methoxy-2,6-dimethylbenzonitrile
CID 118999351
[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide
CID 116975563
6-amino-2-(4-methoxy-2,3,6-trimethylphenyl)pyrimidine-4-carbonitrile
CID 116862722
3-bromo-6-methoxy-2,4-dimethylbenzonitrile
CID 50883121
5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828197
2-(4,5-dimethoxy-2-methylanilino)pyridine-3-carbonitrile
CID 18194831
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
6-methoxyquinoline-5-carbonitrile
CID 603537

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile?
The IUPAC name of 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile (CID 102334301) is 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile.
What is the SMILES notation for 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile?
The canonical SMILES for 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile is COc1cc(C)c(-c2ncccn2)c(C#N)c1C.
What is the InChIKey of 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile?
The InChIKey is YZQCOSPVCLNGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-9-7-12(18-3)10(2)11(8-15)13(9)14-16-5-4-6-17-14/h4-7H,1-3H3.
What are the key properties of 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile?
3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile is sourced from PubChem (CID 102334301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).