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

C18H21N3O3 — CID 3470610

IUPACethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N3O3/c1-5-23-18(22)15-11(2)24-17(20)14(10-19)16(15)12-6-8-13(9-7-12)21(3)4/h6-9,16H,5,20H2,1-4H3
InChIKeyFGMZRNCBDHGZNP-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.40
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3470610) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID3470610
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N3O3/c1-5-23-18(22)15-11(2)24-17(20)14(10-19)16(15)12-6-8-13(9-7-12)21(3)4/h6-9,16H,5,20H2,1-4H3
InChIKeyFGMZRNCBDHGZNP-UHFFFAOYSA-N
XLogP2.40
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 3470610) is ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is FGMZRNCBDHGZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-5-23-18(22)15-11(2)24-17(20)14(10-19)16(15)12-6-8-13(9-7-12)21(3)4/h6-9,16H,5,20H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.40, 4 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-(dimethylamino)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3470610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).