1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride

C14H14Cl2F3N5 — CID 171152064

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride
SMILESCc1cc(C)nc(N=C(N)Nc2cc(C(F)(F)F)ccc2Cl)n1.Cl
InChIInChI=1S/C14H13ClF3N5.ClH/c1-7-5-8(2)21-13(20-7)23-12(19)22-11-6-9(14(16,17)18)3-4-10(11)15;/h3-6H,1-2H3,(H3,19,20,21,22,23);1H
InChIKeyIWMKJPGVZOFPAR-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.25
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride

1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride (PubChem CID 171152064) has the molecular formula C14H14Cl2F3N5 and a molecular weight of 380.20 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride
PubChem CID171152064
Molecular FormulaC14H14Cl2F3N5
Molecular Weight380.20 g/mol
Exact Mass379.06
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride
SMILESCc1cc(C)nc(N=C(N)Nc2cc(C(F)(F)F)ccc2Cl)n1.Cl
InChIInChI=1S/C14H13ClF3N5.ClH/c1-7-5-8(2)21-13(20-7)23-12(19)22-11-6-9(14(16,17)18)3-4-10(11)15;/h3-6H,1-2H3,(H3,19,20,21,22,23);1H
InChIKeyIWMKJPGVZOFPAR-UHFFFAOYSA-N
XLogP4.25
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.25
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'}

Analyze 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135500733
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-ethylguanidine
CID 62379619
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)guanidine
CID 135541631
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
CID 71550817
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)guanidine
CID 2864540
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319403
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine
CID 2060249
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine
CID 63667290
1-(4-bromonaphthalen-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 11545176
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine chloride
CID 23004625
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride (CID 171152064) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride is Cc1cc(C)nc(N=C(N)Nc2cc(C(F)(F)F)ccc2Cl)n1.Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride?
The InChIKey is IWMKJPGVZOFPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5.ClH/c1-7-5-8(2)21-13(20-7)23-12(19)22-11-6-9(14(16,17)18)3-4-10(11)15;/h3-6H,1-2H3,(H3,19,20,21,22,23);1H.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride?
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride has a molecular weight of 380.20 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride is sourced from PubChem (CID 171152064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).