3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile

C15H14ClN3O — CID 80972858

IUPAC3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1c(Cl)nc(C(C)C)nc1Oc1cccc(C#N)c1
InChIInChI=1S/C15H14ClN3O/c1-9(2)14-18-13(16)10(3)15(19-14)20-12-6-4-5-11(7-12)8-17/h4-7,9H,1-3H3
InChIKeyAEZMIGDEHJGPLM-UHFFFAOYSA-N
MW287.75 g/mol
LogP4.23
Rot. Bonds3

About 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile

3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 80972858) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID80972858
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1c(Cl)nc(C(C)C)nc1Oc1cccc(C#N)c1
InChIInChI=1S/C15H14ClN3O/c1-9(2)14-18-13(16)10(3)15(19-14)20-12-6-4-5-11(7-12)8-17/h4-7,9H,1-3H3
InChIKeyAEZMIGDEHJGPLM-UHFFFAOYSA-N
XLogP4.23
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile
CID 80988952
4-chloro-5-methyl-6-(3-methylphenoxy)-2-propan-2-ylpyrimidine
CID 80973136
4-chloro-6-(3-methoxyphenoxy)-5-methyl-2-propan-2-ylpyrimidine
CID 80973916
3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80965673
4-chloro-5-methyl-6-(4-methylsulfanylphenoxy)-2-propan-2-ylpyrimidine
CID 80973295
3-(5-amino-2-chloro-6-methylpyrimidin-4-yl)oxybenzonitrile
CID 114044085
3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
CID 130395939
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
CID 10611771
4-chloro-5-methyl-2-propan-2-yl-6-(2,3,5-trimethylphenoxy)pyrimidine
CID 80973408
3-(2-chloroquinazolin-4-yl)oxybenzonitrile
CID 62477850
4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80970291
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile (CID 80972858) is 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile is Cc1c(Cl)nc(C(C)C)nc1Oc1cccc(C#N)c1.
What is the InChIKey of 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is AEZMIGDEHJGPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-9(2)14-18-13(16)10(3)15(19-14)20-12-6-4-5-11(7-12)8-17/h4-7,9H,1-3H3.
What are the key properties of 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 287.75 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 80972858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).