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

C21H27N3O3 — CID 169391321

IUPACethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C21H27N3O3/c1-6-24(7-2)15-9-10-16(13(4)11-15)19-17(12-22)20(23)27-14(5)18(19)21(25)26-8-3/h9-11,19H,6-8,23H2,1-5H3
InChIKeyOANXQXXNDKBASK-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.49
Rot. Bonds6

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

ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391321) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391321
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C21H27N3O3/c1-6-24(7-2)15-9-10-16(13(4)11-15)19-17(12-22)20(23)27-14(5)18(19)21(25)26-8-3/h9-11,19H,6-8,23H2,1-5H3
InChIKeyOANXQXXNDKBASK-UHFFFAOYSA-N
XLogP3.49
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-2-methyl-4-(2-methyl-4-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 169390505
ethyl 6-amino-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate
CID 169391270
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392885
ethyl 6-amino-5-cyano-4-[4-iodo-2-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392496
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-N-methylanilino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392337
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-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169391321) is ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(CC)CC)cc1C.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OANXQXXNDKBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-6-24(7-2)15-9-10-16(13(4)11-15)19-17(12-22)20(23)27-14(5)18(19)21(25)26-8-3/h9-11,19H,6-8,23H2,1-5H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.49, 6 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-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).