2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine

C21H28F3N7O — CID 140734594

IUPAC2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(/N=C(/N)N(C)c3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C21H28F3N7O/c1-4-31-10-6-7-15(13-31)27-18-11-14(2)26-20(28-18)29-19(25)30(3)16-8-5-9-17(12-16)32-21(22,23)24/h5,8-9,11-12,15H,4,6-7,10,13H2,1-3H3,(H3,25,26,27,28,29)
InChIKeyVVAABOFLPJCVDG-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.66
Rot. Bonds6

About 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine

2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 140734594) has the molecular formula C21H28F3N7O and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID140734594
Molecular FormulaC21H28F3N7O
Molecular Weight451.50 g/mol
Exact Mass451.23
IUPAC Name2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(/N=C(/N)N(C)c3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C21H28F3N7O/c1-4-31-10-6-7-15(13-31)27-18-11-14(2)26-20(28-18)29-19(25)30(3)16-8-5-9-17(12-16)32-21(22,23)24/h5,8-9,11-12,15H,4,6-7,10,13H2,1-3H3,(H3,25,26,27,28,29)
InChIKeyVVAABOFLPJCVDG-UHFFFAOYSA-N
XLogP3.66
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 154409994
1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
CID 154409996
1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine
CID 154410000
1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine
CID 122461503
methyl 4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 66286445
1-cyclopentyl-1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]guanidine
CID 122461418
4-N-(1-ethylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564466
6-N-(1-ethylpiperidin-3-yl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717902
1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine
CID 154410048
2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 10597974
N-(1-ethylpiperidin-3-yl)-2-methylpyrimidin-4-amine
CID 62786064
2-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-4-carbothioamide
CID 107546898

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (CID 140734594) is 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is CCN1CCCC(Nc2cc(C)nc(/N=C(/N)N(C)c3cccc(OC(F)(F)F)c3)n2)C1.
What is the InChIKey of 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is VVAABOFLPJCVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O/c1-4-31-10-6-7-15(13-31)27-18-11-14(2)26-20(28-18)29-19(25)30(3)16-8-5-9-17(12-16)32-21(22,23)24/h5,8-9,11-12,15H,4,6-7,10,13H2,1-3H3,(H3,25,26,27,28,29).
What are the key properties of 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 451.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 140734594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).