2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine

C16H10ClFN4 — CID 11335964

IUPAC2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine
SMILESCc1nc(C#Cc2cccc(Cl)c2)cn1-c1ncc(F)cn1
InChIInChI=1S/C16H10ClFN4/c1-11-21-15(6-5-12-3-2-4-13(17)7-12)10-22(11)16-19-8-14(18)9-20-16/h2-4,7-10H,1H3
InChIKeyICNJZJKBOWLELE-UHFFFAOYSA-N
MW312.74 g/mol
LogP3.16
Rot. Bonds1

About 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine

2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine (PubChem CID 11335964) has the molecular formula C16H10ClFN4 and a molecular weight of 312.74 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine
PubChem CID11335964
Molecular FormulaC16H10ClFN4
Molecular Weight312.74 g/mol
Exact Mass312.06
IUPAC Name2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine
SMILESCc1nc(C#Cc2cccc(Cl)c2)cn1-c1ncc(F)cn1
InChIInChI=1S/C16H10ClFN4/c1-11-21-15(6-5-12-3-2-4-13(17)7-12)10-22(11)16-19-8-14(18)9-20-16/h2-4,7-10H,1H3
InChIKeyICNJZJKBOWLELE-UHFFFAOYSA-N
XLogP3.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine (CID 11335964) is 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine is Cc1nc(C#Cc2cccc(Cl)c2)cn1-c1ncc(F)cn1.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine?
The InChIKey is ICNJZJKBOWLELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4/c1-11-21-15(6-5-12-3-2-4-13(17)7-12)10-22(11)16-19-8-14(18)9-20-16/h2-4,7-10H,1H3.
What are the key properties of 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine?
2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine has a molecular weight of 312.74 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 11335964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).