4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine

C16H9ClF3N5 — CID 11740009

IUPAC4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCc1nc(C#Cc2ccnc(Cl)c2)cn1-c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C16H9ClF3N5/c1-10-23-12(3-2-11-4-6-21-13(17)8-11)9-25(10)14-5-7-22-15(24-14)16(18,19)20/h4-9H,1H3
InChIKeyKWJCJWRBBDCDSF-UHFFFAOYSA-N
MW363.73 g/mol
LogP3.44
Rot. Bonds1

About 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine

4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 11740009) has the molecular formula C16H9ClF3N5 and a molecular weight of 363.73 g/mol. Its IUPAC name is 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID11740009
Molecular FormulaC16H9ClF3N5
Molecular Weight363.73 g/mol
Exact Mass363.05
IUPAC Name4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCc1nc(C#Cc2ccnc(Cl)c2)cn1-c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C16H9ClF3N5/c1-10-23-12(3-2-11-4-6-21-13(17)8-11)9-25(10)14-5-7-22-15(24-14)16(18,19)20/h4-9H,1H3
InChIKeyKWJCJWRBBDCDSF-UHFFFAOYSA-N
XLogP3.44
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine (CID 11740009) is 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine is Cc1nc(C#Cc2ccnc(Cl)c2)cn1-c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is KWJCJWRBBDCDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5/c1-10-23-12(3-2-11-4-6-21-13(17)8-11)9-25(10)14-5-7-22-15(24-14)16(18,19)20/h4-9H,1H3.
What are the key properties of 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine?
4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 363.73 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 11740009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).