2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine

C16H15F3N6O — CID 168590473

IUPAC2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(Oc2nc(C3CC3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H15F3N6O/c17-16(18,19)13-7-12(10-3-4-10)23-15(24-13)26-11-5-1-9(2-6-11)8-22-25-14(20)21/h1-2,5-8,10H,3-4H2,(H4,20,21,25)
InChIKeyPOWZIZDEHQRNCK-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.77
Rot. Bonds5

About 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine

2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine (PubChem CID 168590473) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine
PubChem CID168590473
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(Oc2nc(C3CC3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H15F3N6O/c17-16(18,19)13-7-12(10-3-4-10)23-15(24-13)26-11-5-1-9(2-6-11)8-22-25-14(20)21/h1-2,5-8,10H,3-4H2,(H4,20,21,25)
InChIKeyPOWZIZDEHQRNCK-UHFFFAOYSA-N
XLogP2.77
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine (CID 168590473) is 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine is NC(N)=NN=Cc1ccc(Oc2nc(C3CC3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine?
The InChIKey is POWZIZDEHQRNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O/c17-16(18,19)13-7-12(10-3-4-10)23-15(24-13)26-11-5-1-9(2-6-11)8-22-25-14(20)21/h1-2,5-8,10H,3-4H2,(H4,20,21,25).
What are the key properties of 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine?
2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine has a molecular weight of 364.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]guanidine is sourced from PubChem (CID 168590473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).