2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile

C18H19N3O2 — CID 660247

IUPAC2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)16-13(9-19)15(14(10-20)17(21)23-16)11-6-5-7-12(8-11)22-4/h5-8,15H,21H2,1-4H3
InChIKeyVPYUBIJVCMHBKG-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.33
Rot. Bonds2

About 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile

2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile (PubChem CID 660247) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile
PubChem CID660247
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)16-13(9-19)15(14(10-20)17(21)23-16)11-6-5-7-12(8-11)22-4/h5-8,15H,21H2,1-4H3
InChIKeyVPYUBIJVCMHBKG-UHFFFAOYSA-N
XLogP3.33
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile (CID 660247) is 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile is COc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1.
What is the InChIKey of 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile?
The InChIKey is VPYUBIJVCMHBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)16-13(9-19)15(14(10-20)17(21)23-16)11-6-5-7-12(8-11)22-4/h5-8,15H,21H2,1-4H3.
What are the key properties of 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile?
2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-tert-butyl-4-(3-methoxyphenyl)-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 660247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).