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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid

C87H112F6N12O6 — CID 159070536

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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
SMILESC.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.Cc1cnc(N(CC(F)(F)F)c2ccc3c(c2)C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C22H26F3N3O2.C22H29N3O2.C21H26F3N3.C21H27N3O2.CH4/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;1-14-11-25-18(26-12-14)27(13-21(22,23)24)15-6-7-16-17(10-15)20(4,5)9-8-19(16,2)3;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);6-7,10-12H,8-9,13H2,1-5H3;7-8,11-13H,6,9-10H2,1-5H3,(H,25,26);1H4
InChIKeyJZPBCYFTMUCPOK-UHFFFAOYSA-N
MW1535.92 g/mol
LogP21.68
Rot. Bonds15

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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid (PubChem CID 159070536) has the molecular formula C87H112F6N12O6 and a molecular weight of 1535.92 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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
PubChem CID159070536
Molecular FormulaC87H112F6N12O6
Molecular Weight1535.92 g/mol
Exact Mass1534.87
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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid
SMILESC.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.Cc1cnc(N(CC(F)(F)F)c2ccc3c(c2)C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C22H26F3N3O2.C22H29N3O2.C21H26F3N3.C21H27N3O2.CH4/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;1-14-11-25-18(26-12-14)27(13-21(22,23)24)15-6-7-16-17(10-15)20(4,5)9-8-19(16,2)3;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);6-7,10-12H,8-9,13H2,1-5H3;7-8,11-13H,6,9-10H2,1-5H3,(H,25,26);1H4
InChIKeyJZPBCYFTMUCPOK-UHFFFAOYSA-N
XLogP21.68
TPSA227.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.92
LogP ≤ 521.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid (CID 159070536) 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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid is C.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.Cc1cnc(N(CC(F)(F)F)c2ccc3c(c2)C(C)(C)CCC3(C)C)nc1.
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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is JZPBCYFTMUCPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2.C22H29N3O2.C21H26F3N3.C21H27N3O2.CH4/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;1-14-11-25-18(26-12-14)27(13-21(22,23)24)15-6-7-16-17(10-15)20(4,5)9-8-19(16,2)3;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);6-7,10-12H,8-9,13H2,1-5H3;7-8,11-13H,6,9-10H2,1-5H3,(H,25,26);1H4.
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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 1535.92 g/mol, XLogP of 21.68, 15 rotatable bonds, 3 hydrogen bond donors, and 15 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;methane;5-methyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-(2,2,2-trifluoroethyl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159070536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).