2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid

C21H24F3N3O2 — CID 118347308

IUPAC2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(N(CC(F)(F)F)c3ncc(C(=O)O)cn3)ccc21
InChIInChI=1S/C21H24F3N3O2/c1-19(2)7-8-20(3,4)16-9-14(5-6-15(16)19)27(12-21(22,23)24)18-25-10-13(11-26-18)17(28)29/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
InChIKeyOKWMAYPVLWTRIH-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.22
Rot. Bonds4

About 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid

2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid (PubChem CID 118347308) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
PubChem CID118347308
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(N(CC(F)(F)F)c3ncc(C(=O)O)cn3)ccc21
InChIInChI=1S/C21H24F3N3O2/c1-19(2)7-8-20(3,4)16-9-14(5-6-15(16)19)27(12-21(22,23)24)18-25-10-13(11-26-18)17(28)29/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
InChIKeyOKWMAYPVLWTRIH-UHFFFAOYSA-N
XLogP5.22
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid (CID 118347308) is 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid is CC1(C)CCC(C)(C)c2cc(N(CC(F)(F)F)c3ncc(C(=O)O)cn3)ccc21.
What is the InChIKey of 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is OKWMAYPVLWTRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-19(2)7-8-20(3,4)16-9-14(5-6-15(16)19)27(12-21(22,23)24)18-25-10-13(11-26-18)17(28)29/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29).
What are the key properties of 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 407.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118347308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).