N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H21F3N6 — CID 133383898

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCN(Cc1ccc(N(C)C)cc1)c1cc(C)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C18H21F3N6/c1-5-26(11-13-6-8-14(9-7-13)25(3)4)15-10-12(2)22-17-23-16(18(19,20)21)24-27(15)17/h6-10H,5,11H2,1-4H3
InChIKeyUOOJSSIVBWATQR-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.54
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133383898) has the molecular formula C18H21F3N6 and a molecular weight of 378.40 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133383898
Molecular FormulaC18H21F3N6
Molecular Weight378.40 g/mol
Exact Mass378.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCN(Cc1ccc(N(C)C)cc1)c1cc(C)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C18H21F3N6/c1-5-26(11-13-6-8-14(9-7-13)25(3)4)15-10-12(2)22-17-23-16(18(19,20)21)24-27(15)17/h6-10H,5,11H2,1-4H3
InChIKeyUOOJSSIVBWATQR-UHFFFAOYSA-N
XLogP3.54
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133383898) is N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCN(Cc1ccc(N(C)C)cc1)c1cc(C)nc2nc(C(F)(F)F)nn12.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is UOOJSSIVBWATQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6/c1-5-26(11-13-6-8-14(9-7-13)25(3)4)15-10-12(2)22-17-23-16(18(19,20)21)24-27(15)17/h6-10H,5,11H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 378.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133383898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).