3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C20H24N4O2 — CID 47072420

IUPAC3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCOc1ccccc1C1(CNc2nnc(C)c(C)c2C#N)CCOCC1
InChIInChI=1S/C20H24N4O2/c1-14-15(2)23-24-19(16(14)12-21)22-13-20(8-10-26-11-9-20)17-6-4-5-7-18(17)25-3/h4-7H,8-11,13H2,1-3H3,(H,22,24)
InChIKeyAAYNROYIPDXWOP-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.13
Rot. Bonds5

About 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 47072420) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID47072420
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCOc1ccccc1C1(CNc2nnc(C)c(C)c2C#N)CCOCC1
InChIInChI=1S/C20H24N4O2/c1-14-15(2)23-24-19(16(14)12-21)22-13-20(8-10-26-11-9-20)17-6-4-5-7-18(17)25-3/h4-7H,8-11,13H2,1-3H3,(H,22,24)
InChIKeyAAYNROYIPDXWOP-UHFFFAOYSA-N
XLogP3.13
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 47072420) is 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is COc1ccccc1C1(CNc2nnc(C)c(C)c2C#N)CCOCC1.
What is the InChIKey of 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is AAYNROYIPDXWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14-15(2)23-24-19(16(14)12-21)22-13-20(8-10-26-11-9-20)17-6-4-5-7-18(17)25-3/h4-7H,8-11,13H2,1-3H3,(H,22,24).
What are the key properties of 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 47072420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).