2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine

C18H14ClN5O — CID 86649883

IUPAC2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine
SMILESC=CCOc1cncc(-n2cc(C#Cc3ccnc(Cl)c3)nc2C)n1
InChIInChI=1S/C18H14ClN5O/c1-3-8-25-18-11-20-10-17(23-18)24-12-15(22-13(24)2)5-4-14-6-7-21-16(19)9-14/h3,6-7,9-12H,1,8H2,2H3
InChIKeyUGKRCPYMQYPKML-UHFFFAOYSA-N
MW351.80 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine

2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine (PubChem CID 86649883) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine.

Molecular Properties

Compound Name2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine
PubChem CID86649883
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine
SMILESC=CCOc1cncc(-n2cc(C#Cc3ccnc(Cl)c3)nc2C)n1
InChIInChI=1S/C18H14ClN5O/c1-3-8-25-18-11-20-10-17(23-18)24-12-15(22-13(24)2)5-4-14-6-7-21-16(19)9-14/h3,6-7,9-12H,1,8H2,2H3
InChIKeyUGKRCPYMQYPKML-UHFFFAOYSA-N
XLogP2.98
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]pyrazine
CID 11770899
2-chloro-4-[2-[1-(6-fluoro-2-pyridinyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86649882
6-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-3-methylpyrimidin-4-one
CID 58111179
4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine
CID 11740009
2-chloro-4-[2-[1-(3-chloro-4-fluorophenyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86595317
5-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-methylpyridazin-3-one
CID 58111197
2-chloro-4-[2-[1-(3-fluoro-4-methylphenyl)-2-methylimidazol-4-yl]ethynyl]pyridine
CID 86595315
2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine
CID 86649881
4-chloro-2-[2-methyl-4-[2-(2-methyl-4-pyridinyl)ethynyl]imidazol-1-yl]pyrimidine
CID 10244859
4-chloro-2-methyl-6-prop-2-enoxypyrimidine
CID 62482106
2-methyl-4-[2-[2-methyl-1-(5-piperidin-1-yl-3-pyridinyl)imidazol-4-yl]ethynyl]pyridine
CID 10450985
2-methyl-6-prop-2-enoxypyrazine
CID 126954129

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine?
The IUPAC name of 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine (CID 86649883) is 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine.
What is the SMILES notation for 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine?
The canonical SMILES for 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine is C=CCOc1cncc(-n2cc(C#Cc3ccnc(Cl)c3)nc2C)n1.
What is the InChIKey of 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine?
The InChIKey is UGKRCPYMQYPKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-3-8-25-18-11-20-10-17(23-18)24-12-15(22-13(24)2)5-4-14-6-7-21-16(19)9-14/h3,6-7,9-12H,1,8H2,2H3.
What are the key properties of 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine?
2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine has a molecular weight of 351.80 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-6-prop-2-enoxypyrazine is sourced from PubChem (CID 86649883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).