methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate

C16H14N4O4 — CID 176914400

IUPACmethyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C#Cc2ccc(N)c(C(=O)OC)n2)cc1N
InChIInChI=1S/C16H14N4O4/c1-23-15(21)13-12(18)7-9(8-19-13)3-4-10-5-6-11(17)14(20-10)16(22)24-2/h5-8H,17-18H2,1-2H3
InChIKeyRXVPLVZBYCRTOQ-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.61
Rot. Bonds2

About methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate

methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate (PubChem CID 176914400) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate
PubChem CID176914400
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Namemethyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C#Cc2ccc(N)c(C(=O)OC)n2)cc1N
InChIInChI=1S/C16H14N4O4/c1-23-15(21)13-12(18)7-9(8-19-13)3-4-10-5-6-11(17)14(20-10)16(22)24-2/h5-8H,17-18H2,1-2H3
InChIKeyRXVPLVZBYCRTOQ-UHFFFAOYSA-N
XLogP0.61
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-amino-2-methylpyrimidine-4-carboxylate
CID 84717183
methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate
CID 176914411
methyl 3-amino-6-methoxypyridine-2-carboxylate;hydrochloride
CID 71544878
methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
CID 163377018
[2-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]phenyl]-(7-methylquinolin-8-yl)sulfamic acid
CID 154941053
methyl 3-amino-6-(trifluoromethyl)pyridine-2-carboxylate
CID 53417431
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
methyl 3-amino-6-(methoxymethyl)pyridine-2-carboxylate
CID 70098483
methyl 3-amino-5-cyclopropyloxypyridine-2-carboxylate
CID 169231845
methyl 3-amino-5-(5-amino-2-fluoro-4-methoxycarbonylphenyl)pyridine-2-carboxylate
CID 154951895
methyl 3-amino-6-(methylsulfamoyl)pyridine-2-carboxylate
CID 177315632
methyl 3-amino-5-chloro-6-cyanopyridine-2-carboxylate
CID 105465498

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate (CID 176914400) is methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate is COC(=O)c1ncc(C#Cc2ccc(N)c(C(=O)OC)n2)cc1N.
What is the InChIKey of methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate?
The InChIKey is RXVPLVZBYCRTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-23-15(21)13-12(18)7-9(8-19-13)3-4-10-5-6-11(17)14(20-10)16(22)24-2/h5-8H,17-18H2,1-2H3.
What are the key properties of methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate?
methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 176914400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).