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

C19H21N3O3 — CID 5159352

IUPAC2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile
SMILESCOc1ccc(OC)c(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)17-13(9-20)16(14(10-21)18(22)25-17)12-8-11(23-4)6-7-15(12)24-5/h6-8,16H,22H2,1-5H3
InChIKeyZYLFNEDDQQSFPT-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.34
Rot. Bonds3

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

2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile (PubChem CID 5159352) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile
PubChem CID5159352
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile
SMILESCOc1ccc(OC)c(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)17-13(9-20)16(14(10-21)18(22)25-17)12-8-11(23-4)6-7-15(12)24-5/h6-8,16H,22H2,1-5H3
InChIKeyZYLFNEDDQQSFPT-UHFFFAOYSA-N
XLogP3.34
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-(2,5-dimethoxyphenyl)-6-phenyl-4H-pyran-3,5-dicarbonitrile
CID 1023306
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
(8R)-6-amino-8-(2,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014603
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044795
(4R)-2-amino-5-cyano-4-(2,5-dimethoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 7774474
(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596
(4R,7S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068180
(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 914266
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19123036
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212680
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile (CID 5159352) is 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile is COc1ccc(OC)c(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1.
What is the InChIKey of 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile?
The InChIKey is ZYLFNEDDQQSFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)17-13(9-20)16(14(10-21)18(22)25-17)12-8-11(23-4)6-7-15(12)24-5/h6-8,16H,22H2,1-5H3.
What are the key properties of 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile?
2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile has a molecular weight of 339.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-tert-butyl-4-(2,5-dimethoxyphenyl)-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 5159352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).