N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid

C17H18F3N5O4 — CID 46245558

IUPACN-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(Nc2cc(C)nc3nc(C)nn23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N5O2.C2HF3O2/c1-9-7-14(20-15(16-9)17-10(2)19-20)18-12-8-11(21-3)5-6-13(12)22-4;3-2(4,5)1(6)7/h5-8,18H,1-4H3;(H,6,7)
InChIKeyKIXFVPSEMKPUHW-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.14
Rot. Bonds4

About N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid

N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 46245558) has the molecular formula C17H18F3N5O4 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID46245558
Molecular FormulaC17H18F3N5O4
Molecular Weight413.36 g/mol
Exact Mass413.13
IUPAC NameN-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(Nc2cc(C)nc3nc(C)nn23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N5O2.C2HF3O2/c1-9-7-14(20-15(16-9)17-10(2)19-20)18-12-8-11(21-3)5-6-13(12)22-4;3-2(4,5)1(6)7/h5-8,18H,1-4H3;(H,6,7)
InChIKeyKIXFVPSEMKPUHW-UHFFFAOYSA-N
XLogP3.14
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 5308295
methyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308141
2-benzyl-N-(5-chloro-2-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608695
N-(2,5-dimethoxyphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800843
2-(furan-2-yl)-N-(2-methoxy-5-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 20961709
N-(4-ethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 5308128
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 122174850
N-(2,5-dimethoxyphenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110860509
4-[[4,6-bis(2,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
CID 1270210
2-chloro-6-(2,5-dimethoxyanilino)pyridine-4-carboxylic acid
CID 43166932
N-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368172
N-(5-chloro-2-methoxyphenyl)-6-methoxy-2-methylquinolin-4-amine
CID 886675

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid (CID 46245558) is N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid is COc1ccc(OC)c(Nc2cc(C)nc3nc(C)nn23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KIXFVPSEMKPUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2.C2HF3O2/c1-9-7-14(20-15(16-9)17-10(2)19-20)18-12-8-11(21-3)5-6-13(12)22-4;3-2(4,5)1(6)7/h5-8,18H,1-4H3;(H,6,7).
What are the key properties of N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 413.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46245558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).