1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine

C12H10F3N5 — CID 130356425

IUPAC1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine
SMILES[H]/N=C(\N)N(c1cncnc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3N5/c13-12(14,15)9-3-1-2-4-10(9)20(11(16)17)8-5-18-7-19-6-8/h1-7H,(H3,16,17)
InChIKeyRMDAVQZOKHQVKW-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.53
Rot. Bonds2

About 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine

1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine (PubChem CID 130356425) has the molecular formula C12H10F3N5 and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine
PubChem CID130356425
Molecular FormulaC12H10F3N5
Molecular Weight281.24 g/mol
Exact Mass281.09
IUPAC Name1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine
SMILES[H]/N=C(\N)N(c1cncnc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H10F3N5/c13-12(14,15)9-3-1-2-4-10(9)20(11(16)17)8-5-18-7-19-6-8/h1-7H,(H3,16,17)
InChIKeyRMDAVQZOKHQVKW-UHFFFAOYSA-N
XLogP2.53
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine (CID 130356425) is 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine is [H]/N=C(\N)N(c1cncnc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is RMDAVQZOKHQVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5/c13-12(14,15)9-3-1-2-4-10(9)20(11(16)17)8-5-18-7-19-6-8/h1-7H,(H3,16,17).
What are the key properties of 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine?
1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 281.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 130356425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).