2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine

C17H19F3N6 — CID 44532564

IUPAC2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCc1cc(N2CCCC2)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19F3N6/c1-11-9-14(26-7-2-3-8-26)24-16(22-11)25-15(21)23-13-6-4-5-12(10-13)17(18,19)20/h4-6,9-10H,2-3,7-8H2,1H3,(H3,21,22,23,24,25)
InChIKeyAJBVFQPHUXOGIS-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.46
Rot. Bonds3

About 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine

2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 44532564) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID44532564
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC Name2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCc1cc(N2CCCC2)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19F3N6/c1-11-9-14(26-7-2-3-8-26)24-16(22-11)25-15(21)23-13-6-4-5-12(10-13)17(18,19)20/h4-6,9-10H,2-3,7-8H2,1H3,(H3,21,22,23,24,25)
InChIKeyAJBVFQPHUXOGIS-UHFFFAOYSA-N
XLogP3.46
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine (CID 44532564) is 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine is Cc1cc(N2CCCC2)nc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is AJBVFQPHUXOGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6/c1-11-9-14(26-7-2-3-8-26)24-16(22-11)25-15(21)23-13-6-4-5-12(10-13)17(18,19)20/h4-6,9-10H,2-3,7-8H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine?
2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 364.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 44532564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).