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

C19H19FN4O3 — CID 169392431

IUPACethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(C)C)c(C#N)c1F
InChIInChI=1S/C19H19FN4O3/c1-5-26-19(25)15-10(2)27-18(23)13(9-22)16(15)11-6-7-14(24(3)4)12(8-21)17(11)20/h6-7,16H,5,23H2,1-4H3
InChIKeyDAZVQWJFCPNLKI-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.41
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392431) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392431
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Nameethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(C)C)c(C#N)c1F
InChIInChI=1S/C19H19FN4O3/c1-5-26-19(25)15-10(2)27-18(23)13(9-22)16(15)11-6-7-14(24(3)4)12(8-21)17(11)20/h6-7,16H,5,23H2,1-4H3
InChIKeyDAZVQWJFCPNLKI-UHFFFAOYSA-N
XLogP2.41
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169392431) is ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(C)C)c(C#N)c1F.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is DAZVQWJFCPNLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-5-26-19(25)15-10(2)27-18(23)13(9-22)16(15)11-6-7-14(24(3)4)12(8-21)17(11)20/h6-7,16H,5,23H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[3-cyano-4-(dimethylamino)-2-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).