5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline

C16H11N3O — CID 142729395

IUPAC5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline
SMILESCOc1cccc2nc(C#Cc3cncnc3)ccc12
InChIInChI=1S/C16H11N3O/c1-20-16-4-2-3-15-14(16)8-7-13(19-15)6-5-12-9-17-11-18-10-12/h2-4,7-11H,1H3
InChIKeyQJADNVHQPUIPKN-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.43
Rot. Bonds1

About 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline

5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline (PubChem CID 142729395) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline.

Molecular Properties

Compound Name5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline
PubChem CID142729395
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline
SMILESCOc1cccc2nc(C#Cc3cncnc3)ccc12
InChIInChI=1S/C16H11N3O/c1-20-16-4-2-3-15-14(16)8-7-13(19-15)6-5-12-9-17-11-18-10-12/h2-4,7-11H,1H3
InChIKeyQJADNVHQPUIPKN-UHFFFAOYSA-N
XLogP2.43
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 145139279
CID 145139279
2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane
CID 135182259
5-(2,6-dimethoxy-5-pyrimidin-5-ylnaphthalen-1-yl)pyrimidine
CID 169050262
2-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920267
methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate
CID 140880344
methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate
CID 135182636
2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920243
5-[2-(4-phenylphenyl)ethynyl]pyrimidine
CID 44560632
5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine
CID 137373694
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
N-[(2,3-dimethoxyphenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 105118919
4-(2,6-dimethoxyphenoxy)pyrimidin-5-amine
CID 79917584

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline?
The IUPAC name of 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline (CID 142729395) is 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline.
What is the SMILES notation for 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline?
The canonical SMILES for 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline is COc1cccc2nc(C#Cc3cncnc3)ccc12.
What is the InChIKey of 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline?
The InChIKey is QJADNVHQPUIPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c1-20-16-4-2-3-15-14(16)8-7-13(19-15)6-5-12-9-17-11-18-10-12/h2-4,7-11H,1H3.
What are the key properties of 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline?
5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline has a molecular weight of 261.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-pyrimidin-5-ylethynyl)quinoline is sourced from PubChem (CID 142729395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).