4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile

C13H10FN3O — CID 113305656

IUPAC4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(F)ncn1
InChIInChI=1S/C13H10FN3O/c1-8-3-10(6-15)4-9(2)13(8)18-12-5-11(14)16-7-17-12/h3-5,7H,1-2H3
InChIKeySFFXRCWDQJWPCH-UHFFFAOYSA-N
MW243.24 g/mol
LogP2.90
Rot. Bonds2

About 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile

4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile (PubChem CID 113305656) has the molecular formula C13H10FN3O and a molecular weight of 243.24 g/mol. Its IUPAC name is 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile
PubChem CID113305656
Molecular FormulaC13H10FN3O
Molecular Weight243.24 g/mol
Exact Mass243.08
IUPAC Name4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(F)ncn1
InChIInChI=1S/C13H10FN3O/c1-8-3-10(6-15)4-9(2)13(8)18-12-5-11(14)16-7-17-12/h3-5,7H,1-2H3
InChIKeySFFXRCWDQJWPCH-UHFFFAOYSA-N
XLogP2.90
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile (CID 113305656) is 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(F)ncn1.
What is the InChIKey of 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile?
The InChIKey is SFFXRCWDQJWPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O/c1-8-3-10(6-15)4-9(2)13(8)18-12-5-11(14)16-7-17-12/h3-5,7H,1-2H3.
What are the key properties of 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile?
4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile has a molecular weight of 243.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 113305656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).