ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate

C20H22N4O6 — CID 169391677

IUPACethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6/c1-3-29-20(25)17-12(2)30-19(22)15(11-21)18(17)14-10-13(4-5-16(14)24(26)27)23-6-8-28-9-7-23/h4-5,10,18H,3,6-9,22H2,1-2H3
InChIKeyZEEKZJQBVCTPOE-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.08
Rot. Bonds5

About ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate (PubChem CID 169391677) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
PubChem CID169391677
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6/c1-3-29-20(25)17-12(2)30-19(22)15(11-21)18(17)14-10-13(4-5-16(14)24(26)27)23-6-8-28-9-7-23/h4-5,10,18H,3,6-9,22H2,1-2H3
InChIKeyZEEKZJQBVCTPOE-UHFFFAOYSA-N
XLogP2.08
TPSA140.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
ethyl 6-amino-5-cyano-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4238786
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391114
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate
CID 169392628
ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390614
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
tert-butyl 4-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-chlorophenyl]piperazine-1-carboxylate
CID 169391676
ethyl 6-amino-5-cyano-4-(2,4-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate (CID 169391677) is ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate?
The InChIKey is ZEEKZJQBVCTPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-3-29-20(25)17-12(2)30-19(22)15(11-21)18(17)14-10-13(4-5-16(14)24(26)27)23-6-8-28-9-7-23/h4-5,10,18H,3,6-9,22H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).