ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

C25H35N3O3 — CID 169390887

IUPACethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCN(CCCC)Cc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC
InChIInChI=1S/C25H35N3O3/c1-5-8-14-28(15-9-6-2)17-19-12-10-11-13-20(19)23-21(16-26)24(27)31-18(4)22(23)25(29)30-7-3/h10-13,23H,5-9,14-15,17,27H2,1-4H3
InChIKeySGPKPVXLLMVTSP-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.73
Rot. Bonds11

About ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390887) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390887
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCN(CCCC)Cc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC
InChIInChI=1S/C25H35N3O3/c1-5-8-14-28(15-9-6-2)17-19-12-10-11-13-20(19)23-21(16-26)24(27)31-18(4)22(23)25(29)30-7-3/h10-13,23H,5-9,14-15,17,27H2,1-4H3
InChIKeySGPKPVXLLMVTSP-UHFFFAOYSA-N
XLogP4.73
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390755
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl 6-amino-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390955
ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392761
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390887) is ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCCCN(CCCC)Cc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SGPKPVXLLMVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-8-14-28(15-9-6-2)17-19-12-10-11-13-20(19)23-21(16-26)24(27)31-18(4)22(23)25(29)30-7-3/h10-13,23H,5-9,14-15,17,27H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).