1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine

C14H14F3N5O — CID 135951504

IUPAC1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESCc1ccc(C)c(NC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C14H14F3N5O/c1-7-3-4-8(2)9(5-7)19-12(18)22-13-20-10(14(15,16)17)6-11(23)21-13/h3-6H,1-2H3,(H4,18,19,20,21,22,23)
InChIKeyXYIRRGRSUBDELK-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.46
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine

1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (PubChem CID 135951504) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
PubChem CID135951504
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESCc1ccc(C)c(NC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C14H14F3N5O/c1-7-3-4-8(2)9(5-7)19-12(18)22-13-20-10(14(15,16)17)6-11(23)21-13/h3-6H,1-2H3,(H4,18,19,20,21,22,23)
InChIKeyXYIRRGRSUBDELK-UHFFFAOYSA-N
XLogP2.46
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.46
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'}

Analyze 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (CID 135951504) is 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is Cc1ccc(C)c(NC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The InChIKey is XYIRRGRSUBDELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O/c1-7-3-4-8(2)9(5-7)19-12(18)22-13-20-10(14(15,16)17)6-11(23)21-13/h3-6H,1-2H3,(H4,18,19,20,21,22,23).
What are the key properties of 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine has a molecular weight of 325.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135951504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).