2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine

C21H20F4N6 — CID 44532563

IUPAC2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCc1cc(NCCc2cccc(F)c2)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F4N6/c1-13-10-18(27-9-8-14-4-2-6-16(22)11-14)30-20(28-13)31-19(26)29-17-7-3-5-15(12-17)21(23,24)25/h2-7,10-12H,8-9H2,1H3,(H4,26,27,28,29,30,31)
InChIKeyBMRFPRVTLYVWJL-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.66
Rot. Bonds6

About 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine

2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 44532563) has the molecular formula C21H20F4N6 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID44532563
Molecular FormulaC21H20F4N6
Molecular Weight432.43 g/mol
Exact Mass432.17
IUPAC Name2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCc1cc(NCCc2cccc(F)c2)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F4N6/c1-13-10-18(27-9-8-14-4-2-6-16(22)11-14)30-20(28-13)31-19(26)29-17-7-3-5-15(12-17)21(23,24)25/h2-7,10-12H,8-9H2,1H3,(H4,26,27,28,29,30,31)
InChIKeyBMRFPRVTLYVWJL-UHFFFAOYSA-N
XLogP4.66
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine 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

N2,N4-Dibenzylquinazoline-2,4-diamine
CID 676352
Revaprazan
CID 204104
Importazole
CID 2949965
5-Phenyl-6-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 9814965
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
4-Amino-2,6-diphenylpyrimidine
CID 619020
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
Revaprazan Hydrochloride
CID 204103
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine (CID 44532563) is 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine is Cc1cc(NCCc2cccc(F)c2)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is BMRFPRVTLYVWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6/c1-13-10-18(27-9-8-14-4-2-6-16(22)11-14)30-20(28-13)31-19(26)29-17-7-3-5-15(12-17)21(23,24)25/h2-7,10-12H,8-9H2,1H3,(H4,26,27,28,29,30,31).
What are the key properties of 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine?
2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 432.43 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 44532563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).