2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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

C86H106F6N12O8 — CID 162213596

IUPAC2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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
SMILESCC1(C)CCC(C)(C)c2cc(N(CC(F)(F)F)c3ncc(C(=O)O)cn3)ccc21.CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)O)cn1.CCN(c1ncc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.Cc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26F3N3O2.C22H29N3O2.C21H24F3N3O2.C21H27N3O2/c1-13-8-15-16(21(4,5)7-6-20(15,2)3)9-17(13)28(12-22(23,24)25)19-26-10-14(11-27-19)18(29)30;1-7-25(20-23-12-15(13-24-20)19(26)27)18-11-17-16(10-14(18)2)21(3,4)8-9-22(17,5)6;1-19(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;1-6-24(19-22-12-14(13-23-19)18(25)26)15-7-8-16-17(11-15)21(4,5)10-9-20(16,2)3/h8-11H,6-7,12H2,1-5H3,(H,29,30);10-13H,7-9H2,1-6H3,(H,26,27);5-6,9-11H,7-8,12H2,1-4H3,(H,28,29);7-8,11-13H,6,9-10H2,1-5H3,(H,25,26)
InChIKeyZTEJBNYGLPZGCO-UHFFFAOYSA-N
MW1549.86 g/mol
LogP20.43
Rot. Bonds16

About 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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

2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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 162213596) has the molecular formula C86H106F6N12O8 and a molecular weight of 1549.86 g/mol. Its IUPAC name is 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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.

Molecular Properties

Compound Name2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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 CID162213596
Molecular FormulaC86H106F6N12O8
Molecular Weight1549.86 g/mol
Exact Mass1548.82
IUPAC Name2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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
SMILESCC1(C)CCC(C)(C)c2cc(N(CC(F)(F)F)c3ncc(C(=O)O)cn3)ccc21.CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)O)cn1.CCN(c1ncc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.Cc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26F3N3O2.C22H29N3O2.C21H24F3N3O2.C21H27N3O2/c1-13-8-15-16(21(4,5)7-6-20(15,2)3)9-17(13)28(12-22(23,24)25)19-26-10-14(11-27-19)18(29)30;1-7-25(20-23-12-15(13-24-20)19(26)27)18-11-17-16(10-14(18)2)21(3,4)8-9-22(17,5)6;1-19(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;1-6-24(19-22-12-14(13-23-19)18(25)26)15-7-8-16-17(11-15)21(4,5)10-9-20(16,2)3/h8-11H,6-7,12H2,1-5H3,(H,29,30);10-13H,7-9H2,1-6H3,(H,26,27);5-6,9-11H,7-8,12H2,1-4H3,(H,28,29);7-8,11-13H,6,9-10H2,1-5H3,(H,25,26)
InChIKeyZTEJBNYGLPZGCO-UHFFFAOYSA-N
XLogP20.43
TPSA265.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.86
LogP ≤ 520.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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?
The IUPAC name of 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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 (CID 162213596) is 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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.
What is the SMILES notation for 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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?
The canonical SMILES for 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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 is CC1(C)CCC(C)(C)c2cc(N(CC(F)(F)F)c3ncc(C(=O)O)cn3)ccc21.CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(C(=O)O)cn1.CCN(c1ncc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.Cc1cc2c(cc1N(CC(F)(F)F)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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?
The InChIKey is ZTEJBNYGLPZGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2.C22H29N3O2.C21H24F3N3O2.C21H27N3O2/c1-13-8-15-16(21(4,5)7-6-20(15,2)3)9-17(13)28(12-22(23,24)25)19-26-10-14(11-27-19)18(29)30;1-7-25(20-23-12-15(13-24-20)19(26)27)18-11-17-16(10-14(18)2)21(3,4)8-9-22(17,5)6;1-19(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;1-6-24(19-22-12-14(13-23-19)18(25)26)15-7-8-16-17(11-15)21(4,5)10-9-20(16,2)3/h8-11H,6-7,12H2,1-5H3,(H,29,30);10-13H,7-9H2,1-6H3,(H,26,27);5-6,9-11H,7-8,12H2,1-4H3,(H,28,29);7-8,11-13H,6,9-10H2,1-5H3,(H,25,26).
What are the key properties of 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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?
2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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 1549.86 g/mol, XLogP of 20.43, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;2-[(3,5,5,8,8-pentamethyl-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 is sourced from PubChem (CID 162213596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).