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

C18H19N3O4 — CID 169391240

IUPACethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)NC)cc1
InChIInChI=1S/C18H19N3O4/c1-4-24-18(23)14-10(2)25-16(20)13(9-19)15(14)11-5-7-12(8-6-11)17(22)21-3/h5-8,15H,4,20H2,1-3H3,(H,21,22)
InChIKeyPRPBALOWOKSBKY-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.69
Rot. Bonds4

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

ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169391240) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate
PubChem CID169391240
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)NC)cc1
InChIInChI=1S/C18H19N3O4/c1-4-24-18(23)14-10(2)25-16(20)13(9-19)15(14)11-5-7-12(8-6-11)17(22)21-3/h5-8,15H,4,20H2,1-3H3,(H,21,22)
InChIKeyPRPBALOWOKSBKY-UHFFFAOYSA-N
XLogP1.69
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029812
trans-ethyl (1S,2S)-2-(3-cyanophenyl)-3-[4-(methylcarbamoyl)phenyl]cyclobutane-1-carboxylate
CID 176432908
ethyl 6-amino-5-cyano-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390803
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390816
ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390848
ethyl 6-amino-5-cyano-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390858
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390866
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392336
Ethyl 4-[[[[3-(cyano)phenyl]carbonyl]amino]methyl]benzenepropanoate
CID 21191451
methyl (Z)-3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate
CID 59706510
[1-Amino-3-[4-(methylcarbamoyl)phenyl]propyl] 2-methylpropanoate
CID 70523938
Methyl 3-acetyloxy-2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-4-methylpent-2-enoate
CID 72363480

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate (CID 169391240) is ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)NC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is PRPBALOWOKSBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-24-18(23)14-10(2)25-16(20)13(9-19)15(14)11-5-7-12(8-6-11)17(22)21-3/h5-8,15H,4,20H2,1-3H3,(H,21,22).
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).