2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide

C17H9F6N5O — CID 172878247

IUPAC2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide
SMILESNC(=O)C(=C1C=NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1)c1cncnc1
InChIInChI=1S/C17H9F6N5O/c18-16(19,20)10-1-8(2-11(3-10)17(21,22)23)15-27-6-12(28-15)13(14(24)29)9-4-25-7-26-5-9/h1-7H,(H2,24,29)
InChIKeyBZCQYMRTAQKVMQ-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.24
Rot. Bonds3

About 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide

2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide (PubChem CID 172878247) has the molecular formula C17H9F6N5O and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide
PubChem CID172878247
Molecular FormulaC17H9F6N5O
Molecular Weight413.28 g/mol
Exact Mass413.07
IUPAC Name2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide
SMILESNC(=O)C(=C1C=NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1)c1cncnc1
InChIInChI=1S/C17H9F6N5O/c18-16(19,20)10-1-8(2-11(3-10)17(21,22)23)15-27-6-12(28-15)13(14(24)29)9-4-25-7-26-5-9/h1-7H,(H2,24,29)
InChIKeyBZCQYMRTAQKVMQ-UHFFFAOYSA-N
XLogP3.24
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide (CID 172878247) is 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide is NC(=O)C(=C1C=NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1)c1cncnc1.
What is the InChIKey of 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide?
The InChIKey is BZCQYMRTAQKVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6N5O/c18-16(19,20)10-1-8(2-11(3-10)17(21,22)23)15-27-6-12(28-15)13(14(24)29)9-4-25-7-26-5-9/h1-7H,(H2,24,29).
What are the key properties of 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide?
2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide has a molecular weight of 413.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(trifluoromethyl)phenyl]imidazol-4-ylidene]-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 172878247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).