6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate

C88H116BrN11O8 — CID 158514467

About 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate

6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate (PubChem CID 158514467) has the molecular formula C88H116BrN11O8 and a molecular weight of 1535.87 g/mol. Its IUPAC name is 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate
• PubChem CID: 158514467
• Molecular Formula: C88H116BrN11O8
• Molecular Weight: 1535.87 g/mol
• Exact Mass: 1533.82
• IUPAC Name: 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate
• SMILES: CCN(c1ncc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCN(c1ncc(C(=O)OC)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.COC(=O)c1cnc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)nc1.COC(=O)c1cnc(N)nc1.Cc1cc2c(cc1Br)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C23H31N3O2.C22H29N3O2.C22H28N2O2.C15H21Br.C6H7N3O2/c1-8-26(21-24-13-16(14-25-21)20(27)28-7)19-12-18-17(11-15(19)2)22(3,4)9-10-23(18,5)6;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;1-14-9-17-18(22(4,5)8-7-21(17,2)3)10-15(14)11-19-23-12-16(13-24-19)20(25)26-6;1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3;1-11-5(10)4-2-8-6(7)9-3-4/h11-14H,8-10H2,1-7H3;10-13H,7-9H2,1-6H3,(H,26,27);9-10,12-13H,7-8,11H2,1-6H3;8-9H,6-7H2,1-5H3;2-3H,1H3,(H2,7,8,9)
• InChIKey: HLLPCQITRVGWMW-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 251.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.87
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate?

The IUPAC name of 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate (CID 158514467) is 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate.

What is the SMILES notation for 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate?

The canonical SMILES for 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate is CCN(c1ncc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCN(c1ncc(C(=O)OC)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.COC(=O)c1cnc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)nc1.COC(=O)c1cnc(N)nc1.Cc1cc2c(cc1Br)C(C)(C)CCC2(C)C.

What is the InChIKey of 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate?

The InChIKey is HLLPCQITRVGWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.C22H29N3O2.C22H28N2O2.C15H21Br.C6H7N3O2/c1-8-26(21-24-13-16(14-25-21)20(27)28-7)19-12-18-17(11-15(19)2)22(3,4)9-10-23(18,5)6;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;1-14-9-17-18(22(4,5)8-7-21(17,2)3)10-15(14)11-19-23-12-16(13-24-19)20(25)26-6;1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3;1-11-5(10)4-2-8-6(7)9-3-4/h11-14H,8-10H2,1-7H3;10-13H,7-9H2,1-6H3,(H,26,27);9-10,12-13H,7-8,11H2,1-6H3;8-9H,6-7H2,1-5H3;2-3H,1H3,(H2,7,8,9).

What are the key properties of 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate?

6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate has a molecular weight of 1535.87 g/mol, XLogP of 19.53, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene;2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;methyl 2-aminopyrimidine-5-carboxylate;methyl 2-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylate;methyl 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 158514467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).