methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate

C18H13N3O3 — CID 56752371

IUPACmethyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1
InChIInChI=1S/C18H13N3O3/c1-23-18(22)12-5-2-4-11(8-12)13-9-15(16-6-3-7-24-16)21-17(20)14(13)10-19/h2-9H,1H3,(H2,20,21)
InChIKeyKDGZFZASIOHQLD-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate

methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate (PubChem CID 56752371) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate
PubChem CID56752371
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Namemethyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1
InChIInChI=1S/C18H13N3O3/c1-23-18(22)12-5-2-4-11(8-12)13-9-15(16-6-3-7-24-16)21-17(20)14(13)10-19/h2-9H,1H3,(H2,20,21)
InChIKeyKDGZFZASIOHQLD-UHFFFAOYSA-N
XLogP3.25
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-(furan-2-yl)-4-naphthalen-2-ylpyridine-3-carbonitrile
CID 166594868
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2-amino-4-(4-fluorophenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
CID 10446308
2-amino-6-(3-fluorophenyl)-4-[2-(furan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
CID 56754818
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
4-[4-[3-cyano-6-(furan-2-yl)-2-methoxy-4-pyridinyl]phenyl]-6-(furan-2-yl)-2-methoxypyridine-3-carbonitrile
CID 14950543
3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid
CID 56866692
2-amino-4-(2-fluorophenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
CID 10039244
2-amino-4-(furan-2-yl)-6-(2-methoxyphenyl)pyridine-3-carbonitrile
CID 5153770
2-amino-4-(3-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231001
2-amino-6-(3-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119909
methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate
CID 3470406

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate (CID 56752371) is methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate is COC(=O)c1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1.
What is the InChIKey of methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate?
The InChIKey is KDGZFZASIOHQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-23-18(22)12-5-2-4-11(8-12)13-9-15(16-6-3-7-24-16)21-17(20)14(13)10-19/h2-9H,1H3,(H2,20,21).
What are the key properties of methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate?
methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate has a molecular weight of 319.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate is sourced from PubChem (CID 56752371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).