ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate

C20H18N4O4 — CID 169392609

IUPACethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(Oc2cnccn2)c1
InChIInChI=1S/C20H18N4O4/c1-3-26-20(25)17-12(2)27-19(22)15(10-21)18(17)13-5-4-6-14(9-13)28-16-11-23-7-8-24-16/h4-9,11,18H,3,22H2,1-2H3
InChIKeyCBBMPOXNSWJLEK-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.91
Rot. Bonds5

About ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 169392609) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate
PubChem CID169392609
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(Oc2cnccn2)c1
InChIInChI=1S/C20H18N4O4/c1-3-26-20(25)17-12(2)27-19(22)15(10-21)18(17)13-5-4-6-14(9-13)28-16-11-23-7-8-24-16/h4-9,11,18H,3,22H2,1-2H3
InChIKeyCBBMPOXNSWJLEK-UHFFFAOYSA-N
XLogP2.91
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390911
ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392004
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391750
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392000
ethyl 6-amino-5-cyano-2-methyl-4-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
CID 3986035

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate (CID 169392609) is ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(Oc2cnccn2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is CBBMPOXNSWJLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-3-26-20(25)17-12(2)27-19(22)15(10-21)18(17)13-5-4-6-14(9-13)28-16-11-23-7-8-24-16/h4-9,11,18H,3,22H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).