6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile

C14H12FN3O — CID 130395946

IUPAC6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile
SMILESCC(C)c1nc(C#N)cc(Oc2cccc(F)c2)n1
InChIInChI=1S/C14H12FN3O/c1-9(2)14-17-11(8-16)7-13(18-14)19-12-5-3-4-10(15)6-12/h3-7,9H,1-2H3
InChIKeyIOARCPIQNBQPIG-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.40
Rot. Bonds3

About 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile

6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile (PubChem CID 130395946) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile
PubChem CID130395946
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile
SMILESCC(C)c1nc(C#N)cc(Oc2cccc(F)c2)n1
InChIInChI=1S/C14H12FN3O/c1-9(2)14-17-11(8-16)7-13(18-14)19-12-5-3-4-10(15)6-12/h3-7,9H,1-2H3
InChIKeyIOARCPIQNBQPIG-UHFFFAOYSA-N
XLogP3.40
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile?
The IUPAC name of 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile (CID 130395946) is 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile?
The canonical SMILES for 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile is CC(C)c1nc(C#N)cc(Oc2cccc(F)c2)n1.
What is the InChIKey of 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile?
The InChIKey is IOARCPIQNBQPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-9(2)14-17-11(8-16)7-13(18-14)19-12-5-3-4-10(15)6-12/h3-7,9H,1-2H3.
What are the key properties of 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile?
6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile has a molecular weight of 257.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenoxy)-2-propan-2-ylpyrimidine-4-carbonitrile is sourced from PubChem (CID 130395946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).