methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate

C13H9ClN4O2 — CID 86723626

IUPACmethyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C#Cc2c(N)ncnc2Cl)nc1
InChIInChI=1S/C13H9ClN4O2/c1-20-13(19)8-2-3-9(16-6-8)4-5-10-11(14)17-7-18-12(10)15/h2-3,6-7H,1H3,(H2,15,17,18)
InChIKeyZDMYAGNWPUTGAJ-UHFFFAOYSA-N
MW288.69 g/mol
LogP1.29
Rot. Bonds1

About methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate

methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate (PubChem CID 86723626) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate
PubChem CID86723626
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Namemethyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C#Cc2c(N)ncnc2Cl)nc1
InChIInChI=1S/C13H9ClN4O2/c1-20-13(19)8-2-3-9(16-6-8)4-5-10-11(14)17-7-18-12(10)15/h2-3,6-7H,1H3,(H2,15,17,18)
InChIKeyZDMYAGNWPUTGAJ-UHFFFAOYSA-N
XLogP1.29
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-amino-5-chloropyrimidine-4-carboxylate
CID 118996637
methyl 6-(5-amino-2-pyridinyl)pyridine-3-carboxylate
CID 10633160
methyl 6-methylsulfanylpyridine-3-carboxylate
CID 901959
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
CID 22544690
methyl 1-amino-4-chloroisoquinoline-6-carboxylate
CID 118660585
methyl 6-amino-5-chloro-2-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylate
CID 58291743
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
methyl 6-(2-aminoanilino)pyridine-3-carboxylate
CID 118017531
methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate
CID 158287878
methyl 6-(trideuteriomethyl)pyridine-3-carboxylate
CID 59327576
methyl 6-tert-butylsulfanylpyridine-3-carboxylate
CID 102546899

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate (CID 86723626) is methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate is COC(=O)c1ccc(C#Cc2c(N)ncnc2Cl)nc1.
What is the InChIKey of methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate?
The InChIKey is ZDMYAGNWPUTGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c1-20-13(19)8-2-3-9(16-6-8)4-5-10-11(14)17-7-18-12(10)15/h2-3,6-7H,1H3,(H2,15,17,18).
What are the key properties of methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate?
methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate has a molecular weight of 288.69 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(4-amino-6-chloropyrimidin-5-yl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 86723626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).