3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C16H17FN4O — CID 31536858

IUPAC3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N(C)CCOc2ccccc2F)c(C#N)c1C
InChIInChI=1S/C16H17FN4O/c1-11-12(2)19-20-16(13(11)10-18)21(3)8-9-22-15-7-5-4-6-14(15)17/h4-7H,8-9H2,1-3H3
InChIKeyNLQUQJYNGNGLDJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.62
Rot. Bonds5

About 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 31536858) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID31536858
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N(C)CCOc2ccccc2F)c(C#N)c1C
InChIInChI=1S/C16H17FN4O/c1-11-12(2)19-20-16(13(11)10-18)21(3)8-9-22-15-7-5-4-6-14(15)17/h4-7H,8-9H2,1-3H3
InChIKeyNLQUQJYNGNGLDJ-UHFFFAOYSA-N
XLogP2.62
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 31536858) is 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N(C)CCOc2ccccc2F)c(C#N)c1C.
What is the InChIKey of 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is NLQUQJYNGNGLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-11-12(2)19-20-16(13(11)10-18)21(3)8-9-22-15-7-5-4-6-14(15)17/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 300.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenoxy)ethyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 31536858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).