2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile

C15H15N3O — CID 116833262

IUPAC2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
SMILESCOc1cc(C)c(C(C#N)c2ccncn2)cc1C
InChIInChI=1S/C15H15N3O/c1-10-7-15(19-3)11(2)6-12(10)13(8-16)14-4-5-17-9-18-14/h4-7,9,13H,1-3H3
InChIKeyQFNXAXUYKDOMCQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.76
Rot. Bonds3

About 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile

2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile (PubChem CID 116833262) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
PubChem CID116833262
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
SMILESCOc1cc(C)c(C(C#N)c2ccncn2)cc1C
InChIInChI=1S/C15H15N3O/c1-10-7-15(19-3)11(2)6-12(10)13(8-16)14-4-5-17-9-18-14/h4-7,9,13H,1-3H3
InChIKeyQFNXAXUYKDOMCQ-UHFFFAOYSA-N
XLogP2.76
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
2-(2-methoxyphenyl)-2-pyridin-2-ylacetonitrile
CID 10704351
(2S)-2-(6-chloropyrimidin-4-yl)-2-(2-methoxyphenyl)acetonitrile
CID 146674037
2-(1-benzothiophen-3-yl)-2-pyrimidin-4-ylacetonitrile
CID 116833318
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanol
CID 93182220
2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833292
(2,4-dimethoxyphenyl)-pyrimidin-4-ylmethanol
CID 63989129
2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile
CID 116833253
(3-chloro-4-pyridinyl)-(4-methoxy-2,5-dimethylphenyl)methanamine
CID 105179062
2-pyrimidin-4-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile
CID 116833250
1-(dimethoxymethyl)-4-methoxy-2,5-dimethylbenzene
CID 20549048
2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834320

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile?
The IUPAC name of 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile (CID 116833262) is 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile.
What is the SMILES notation for 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile?
The canonical SMILES for 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile is COc1cc(C)c(C(C#N)c2ccncn2)cc1C.
What is the InChIKey of 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile?
The InChIKey is QFNXAXUYKDOMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-7-15(19-3)11(2)6-12(10)13(8-16)14-4-5-17-9-18-14/h4-7,9,13H,1-3H3.
What are the key properties of 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile?
2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile is sourced from PubChem (CID 116833262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).