ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate

C18H21N3O3 — CID 110193135

IUPACethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C(C)(C)C)=C(C#N)C1c1ccncc1
InChIInChI=1S/C18H21N3O3/c1-5-23-17(22)14-13(11-6-8-21-9-7-11)12(10-19)15(18(2,3)4)24-16(14)20/h6-9,13H,5,20H2,1-4H3
InChIKeyQGPSJVSPXVUZAH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate

ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate (PubChem CID 110193135) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate
PubChem CID110193135
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C(C)(C)C)=C(C#N)C1c1ccncc1
InChIInChI=1S/C18H21N3O3/c1-5-23-17(22)14-13(11-6-8-21-9-7-11)12(10-19)15(18(2,3)4)24-16(14)20/h6-9,13H,5,20H2,1-4H3
InChIKeyQGPSJVSPXVUZAH-UHFFFAOYSA-N
XLogP2.75
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831
methyl 2-amino-5-cyano-6-methoxy-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 3944363
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 690026
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788
ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate
CID 169392401
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 3241678
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
5-cyano-6-ethoxy-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxamide
CID 610135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate (CID 110193135) is ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(C(C)(C)C)=C(C#N)C1c1ccncc1.
What is the InChIKey of ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate?
The InChIKey is QGPSJVSPXVUZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-5-23-17(22)14-13(11-6-8-21-9-7-11)12(10-19)15(18(2,3)4)24-16(14)20/h6-9,13H,5,20H2,1-4H3.
What are the key properties of ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate?
ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 110193135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).