2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine

C6H6F3N5O — CID 136501118

IUPAC2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESNC(N)=Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H6F3N5O/c7-6(8,9)2-1-3(15)13-5(12-2)14-4(10)11/h1H,(H5,10,11,12,13,14,15)
InChIKeyZIVZMHDVHGUYQS-UHFFFAOYSA-N
MW221.14 g/mol
LogP-0.31
Rot. Bonds1

About 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine

2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (PubChem CID 136501118) has the molecular formula C6H6F3N5O and a molecular weight of 221.14 g/mol. Its IUPAC name is 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
PubChem CID136501118
Molecular FormulaC6H6F3N5O
Molecular Weight221.14 g/mol
Exact Mass221.05
IUPAC Name2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESNC(N)=Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H6F3N5O/c7-6(8,9)2-1-3(15)13-5(12-2)14-4(10)11/h1H,(H5,10,11,12,13,14,15)
InChIKeyZIVZMHDVHGUYQS-UHFFFAOYSA-N
XLogP-0.31
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
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 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (CID 136501118) is 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is NC(N)=Nc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The InChIKey is ZIVZMHDVHGUYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N5O/c7-6(8,9)2-1-3(15)13-5(12-2)14-4(10)11/h1H,(H5,10,11,12,13,14,15).
What are the key properties of 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine has a molecular weight of 221.14 g/mol, XLogP of -0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 136501118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).