2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile

C14H13FN4O — CID 80966111

IUPAC2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile
SMILESCC(C)c1nc(N)cc(Oc2cccc(F)c2C#N)n1
InChIInChI=1S/C14H13FN4O/c1-8(2)14-18-12(17)6-13(19-14)20-11-5-3-4-10(15)9(11)7-16/h3-6,8H,1-2H3,(H2,17,18,19)
InChIKeyUWXAGGPCFKFOAO-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.99
Rot. Bonds3

About 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile

2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile (PubChem CID 80966111) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile
PubChem CID80966111
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile
SMILESCC(C)c1nc(N)cc(Oc2cccc(F)c2C#N)n1
InChIInChI=1S/C14H13FN4O/c1-8(2)14-18-12(17)6-13(19-14)20-11-5-3-4-10(15)9(11)7-16/h3-6,8H,1-2H3,(H2,17,18,19)
InChIKeyUWXAGGPCFKFOAO-UHFFFAOYSA-N
XLogP2.99
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile?
The IUPAC name of 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile (CID 80966111) is 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile.
What is the SMILES notation for 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile?
The canonical SMILES for 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile is CC(C)c1nc(N)cc(Oc2cccc(F)c2C#N)n1.
What is the InChIKey of 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile?
The InChIKey is UWXAGGPCFKFOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-8(2)14-18-12(17)6-13(19-14)20-11-5-3-4-10(15)9(11)7-16/h3-6,8H,1-2H3,(H2,17,18,19).
What are the key properties of 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile?
2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile has a molecular weight of 272.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxy-6-fluorobenzonitrile is sourced from PubChem (CID 80966111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).