2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine

C14H11F6N5 — CID 85039824

IUPAC2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(NC(N)=Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H11F6N5/c1-7-2-4-8(5-3-7)22-11(21)25-12-23-9(13(15,16)17)6-10(24-12)14(18,19)20/h2-6H,1H3,(H3,21,22,23,24,25)
InChIKeyFAHJKGAQQVLUNQ-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.88
Rot. Bonds2

About 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine

2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine (PubChem CID 85039824) has the molecular formula C14H11F6N5 and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine
PubChem CID85039824
Molecular FormulaC14H11F6N5
Molecular Weight363.27 g/mol
Exact Mass363.09
IUPAC Name2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(NC(N)=Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H11F6N5/c1-7-2-4-8(5-3-7)22-11(21)25-12-23-9(13(15,16)17)6-10(24-12)14(18,19)20/h2-6H,1H3,(H3,21,22,23,24,25)
InChIKeyFAHJKGAQQVLUNQ-UHFFFAOYSA-N
XLogP3.88
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.88
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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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)guanidine
CID 2864540
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
CID 71550817
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-sulfamoylphenyl)guanidine
CID 2873992
N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
CID 3363508
2-tert-butyl-1-(4-methylphenyl)guanidine
CID 62379997
2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
CID 58638829
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
CID 58638776
1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 58638812
4-(4-methylphenyl)-2,6-bis(trifluoromethyl)pyridine
CID 102408426
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride
CID 171152064
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
CID 111076145

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine (CID 85039824) is 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine is Cc1ccc(NC(N)=Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine?
The InChIKey is FAHJKGAQQVLUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N5/c1-7-2-4-8(5-3-7)22-11(21)25-12-23-9(13(15,16)17)6-10(24-12)14(18,19)20/h2-6H,1H3,(H3,21,22,23,24,25).
What are the key properties of 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine?
2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine has a molecular weight of 363.27 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 85039824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).