3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile

C14H14N4O — CID 80965673

IUPAC3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCC(C)c1nc(N)cc(Oc2cccc(C#N)c2)n1
InChIInChI=1S/C14H14N4O/c1-9(2)14-17-12(16)7-13(18-14)19-11-5-3-4-10(6-11)8-15/h3-7,9H,1-2H3,(H2,16,17,18)
InChIKeyIPFOHRPIUWHMLK-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.85
Rot. Bonds3

About 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile

3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 80965673) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID80965673
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCC(C)c1nc(N)cc(Oc2cccc(C#N)c2)n1
InChIInChI=1S/C14H14N4O/c1-9(2)14-17-12(16)7-13(18-14)19-11-5-3-4-10(6-11)8-15/h3-7,9H,1-2H3,(H2,16,17,18)
InChIKeyIPFOHRPIUWHMLK-UHFFFAOYSA-N
XLogP2.85
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
CID 130395939
6-[3-(dimethylamino)phenoxy]-2-propan-2-ylpyrimidin-4-amine
CID 80962777
3-(6-amino-2-cyclopropylpyrimidin-4-yl)oxybenzonitrile
CID 80965784
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670
2-[4-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxyphenyl]acetonitrile
CID 80965676
2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile
CID 80966111
3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80972858
6-(4-chlorophenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80965679
6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile
CID 130395946
3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile
CID 80988952
6-(3-chloro-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80963670
6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80966351

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile (CID 80965673) is 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile is CC(C)c1nc(N)cc(Oc2cccc(C#N)c2)n1.
What is the InChIKey of 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is IPFOHRPIUWHMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-9(2)14-17-12(16)7-13(18-14)19-11-5-3-4-10(6-11)8-15/h3-7,9H,1-2H3,(H2,16,17,18).
What are the key properties of 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 80965673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).