2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine

C12H11F3N6 — CID 12519366

IUPAC2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine
SMILESNC(N)=NNc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H11F3N6/c13-12(14,15)9-6-8(7-4-2-1-3-5-7)18-11(19-9)21-20-10(16)17/h1-6H,(H4,16,17,20)(H,18,19,21)
InChIKeyJOLVWWJGXDYLEK-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.76
Rot. Bonds3

About 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine

2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine (PubChem CID 12519366) has the molecular formula C12H11F3N6 and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine.

Molecular Properties

Compound Name2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine
PubChem CID12519366
Molecular FormulaC12H11F3N6
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine
SMILESNC(N)=NNc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H11F3N6/c13-12(14,15)9-6-8(7-4-2-1-3-5-7)18-11(19-9)21-20-10(16)17/h1-6H,(H4,16,17,20)(H,18,19,21)
InChIKeyJOLVWWJGXDYLEK-UHFFFAOYSA-N
XLogP1.76
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine?
The IUPAC name of 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine (CID 12519366) is 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine.
What is the SMILES notation for 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine?
The canonical SMILES for 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine is NC(N)=NNc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine?
The InChIKey is JOLVWWJGXDYLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6/c13-12(14,15)9-6-8(7-4-2-1-3-5-7)18-11(19-9)21-20-10(16)17/h1-6H,(H4,16,17,20)(H,18,19,21).
What are the key properties of 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine?
2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine has a molecular weight of 296.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine is sourced from PubChem (CID 12519366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).