2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H13F3N6O — CID 137153984

IUPAC2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCn2ccnc2)nc(C(F)(F)F)c1/N=N/c1ccccc1
InChIInChI=1S/C16H13F3N6O/c17-16(18,19)14-13(24-23-11-4-2-1-3-5-11)15(26)22-12(21-14)6-8-25-9-7-20-10-25/h1-5,7,9-10H,6,8H2,(H,21,22,26)/b24-23+
InChIKeyIQNAPTZFEJQLCQ-WCWDXBQESA-N
MW362.32 g/mol
LogP3.64
Rot. Bonds5

About 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137153984) has the molecular formula C16H13F3N6O and a molecular weight of 362.32 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137153984
Molecular FormulaC16H13F3N6O
Molecular Weight362.32 g/mol
Exact Mass362.11
IUPAC Name2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCn2ccnc2)nc(C(F)(F)F)c1/N=N/c1ccccc1
InChIInChI=1S/C16H13F3N6O/c17-16(18,19)14-13(24-23-11-4-2-1-3-5-11)15(26)22-12(21-14)6-8-25-9-7-20-10-25/h1-5,7,9-10H,6,8H2,(H,21,22,26)/b24-23+
InChIKeyIQNAPTZFEJQLCQ-WCWDXBQESA-N
XLogP3.64
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137153984) is 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CCn2ccnc2)nc(C(F)(F)F)c1/N=N/c1ccccc1.
What is the InChIKey of 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is IQNAPTZFEJQLCQ-WCWDXBQESA-N. The full InChI is InChI=1S/C16H13F3N6O/c17-16(18,19)14-13(24-23-11-4-2-1-3-5-11)15(26)22-12(21-14)6-8-25-9-7-20-10-25/h1-5,7,9-10H,6,8H2,(H,21,22,26)/b24-23+.
What are the key properties of 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 362.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137153984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).